N-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine

C82H80ClN21O4 — CID 162253015

IUPACN-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine
SMILESCc1ccc(Nc2nc(C)ncc2C)cc1.Cc1ncc(C)c(Nc2cccc([N+](=O)[O-])c2)n1.Cc1ncc(C)c(Nc2cccc3c2OCO3)n1.Cc1ncc(C)c(Nc2cccc3ccccc23)n1.Cc1ncc(C)c(Nc2nccc3ccccc23)n1.[C-]#[N+]c1ccc(Nc2nc(C)ncc2C)cc1Cl
InChIInChI=1S/C16H15N3.C15H14N4.C13H11ClN4.C13H13N3O2.C13H15N3.C12H12N4O2/c1-11-10-17-12(2)18-16(11)19-15-9-5-7-13-6-3-4-8-14(13)15;1-10-9-17-11(2)18-14(10)19-15-13-6-4-3-5-12(13)7-8-16-15;1-8-7-16-9(2)17-13(8)18-10-4-5-12(15-3)11(14)6-10;1-8-6-14-9(2)15-13(8)16-10-4-3-5-11-12(10)18-7-17-11;1-9-4-6-12(7-5-9)16-13-10(2)8-14-11(3)15-13;1-8-7-13-9(2)14-12(8)15-10-4-3-5-11(6-10)16(17)18/h3-10H,1-2H3,(H,17,18,19);3-9H,1-2H3,(H,16,17,18,19);4-7H,1-2H3,(H,16,17,18);3-6H,7H2,1-2H3,(H,14,15,16);4-8H,1-3H3,(H,14,15,16);3-7H,1-2H3,(H,13,14,15)
InChIKeyZYFSOQNVDXGCBD-UHFFFAOYSA-N
MW1459.14 g/mol
LogP19.87
Rot. Bonds13

About N-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine

N-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine (PubChem CID 162253015) has the molecular formula C82H80ClN21O4 and a molecular weight of 1459.14 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine
PubChem CID162253015
Molecular FormulaC82H80ClN21O4
Molecular Weight1459.14 g/mol
Exact Mass1457.64
IUPAC NameN-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine
SMILESCc1ccc(Nc2nc(C)ncc2C)cc1.Cc1ncc(C)c(Nc2cccc([N+](=O)[O-])c2)n1.Cc1ncc(C)c(Nc2cccc3c2OCO3)n1.Cc1ncc(C)c(Nc2cccc3ccccc23)n1.Cc1ncc(C)c(Nc2nccc3ccccc23)n1.[C-]#[N+]c1ccc(Nc2nc(C)ncc2C)cc1Cl
InChIInChI=1S/C16H15N3.C15H14N4.C13H11ClN4.C13H13N3O2.C13H15N3.C12H12N4O2/c1-11-10-17-12(2)18-16(11)19-15-9-5-7-13-6-3-4-8-14(13)15;1-10-9-17-11(2)18-14(10)19-15-13-6-4-3-5-12(13)7-8-16-15;1-8-7-16-9(2)17-13(8)18-10-4-5-12(15-3)11(14)6-10;1-8-6-14-9(2)15-13(8)16-10-4-3-5-11-12(10)18-7-17-11;1-9-4-6-12(7-5-9)16-13-10(2)8-14-11(3)15-13;1-8-7-13-9(2)14-12(8)15-10-4-3-5-11(6-10)16(17)18/h3-10H,1-2H3,(H,17,18,19);3-9H,1-2H3,(H,16,17,18,19);4-7H,1-2H3,(H,16,17,18);3-6H,7H2,1-2H3,(H,14,15,16);4-8H,1-3H3,(H,14,15,16);3-7H,1-2H3,(H,13,14,15)
InChIKeyZYFSOQNVDXGCBD-UHFFFAOYSA-N
XLogP19.87
TPSA305.71 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001459.14
LogP ≤ 519.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine?
The IUPAC name of N-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine (CID 162253015) is N-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine is Cc1ccc(Nc2nc(C)ncc2C)cc1.Cc1ncc(C)c(Nc2cccc([N+](=O)[O-])c2)n1.Cc1ncc(C)c(Nc2cccc3c2OCO3)n1.Cc1ncc(C)c(Nc2cccc3ccccc23)n1.Cc1ncc(C)c(Nc2nccc3ccccc23)n1.[C-]#[N+]c1ccc(Nc2nc(C)ncc2C)cc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine?
The InChIKey is ZYFSOQNVDXGCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3.C15H14N4.C13H11ClN4.C13H13N3O2.C13H15N3.C12H12N4O2/c1-11-10-17-12(2)18-16(11)19-15-9-5-7-13-6-3-4-8-14(13)15;1-10-9-17-11(2)18-14(10)19-15-13-6-4-3-5-12(13)7-8-16-15;1-8-7-16-9(2)17-13(8)18-10-4-5-12(15-3)11(14)6-10;1-8-6-14-9(2)15-13(8)16-10-4-3-5-11-12(10)18-7-17-11;1-9-4-6-12(7-5-9)16-13-10(2)8-14-11(3)15-13;1-8-7-13-9(2)14-12(8)15-10-4-3-5-11(6-10)16(17)18/h3-10H,1-2H3,(H,17,18,19);3-9H,1-2H3,(H,16,17,18,19);4-7H,1-2H3,(H,16,17,18);3-6H,7H2,1-2H3,(H,14,15,16);4-8H,1-3H3,(H,14,15,16);3-7H,1-2H3,(H,13,14,15).
What are the key properties of N-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine?
N-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine has a molecular weight of 1459.14 g/mol, XLogP of 19.87, 13 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-yl)-2,5-dimethylpyrimidin-4-amine;N-(3-chloro-4-isocyanophenyl)-2,5-dimethylpyrimidin-4-amine;2,5-dimethyl-N-(4-methylphenyl)pyrimidin-4-amine;2,5-dimethyl-N-naphthalen-1-ylpyrimidin-4-amine;2,5-dimethyl-N-(3-nitrophenyl)pyrimidin-4-amine;N-(2,5-dimethylpyrimidin-4-yl)isoquinolin-1-amine is sourced from PubChem (CID 162253015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).