N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine

C19H21N5O2S — CID 133301310

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(NCc2csc(C(C)(C)C)n2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H21N5O2S/c1-12-8-16(20-10-14-11-27-18(22-14)19(2,3)4)23-17(21-12)13-6-5-7-15(9-13)24(25)26/h5-9,11H,10H2,1-4H3,(H,20,21,23)
InChIKeyYNMGOYOPVDUYEW-UHFFFAOYSA-N
MW383.48 g/mol
LogP4.73
Rot. Bonds5

About N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine (PubChem CID 133301310) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
PubChem CID133301310
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(NCc2csc(C(C)(C)C)n2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H21N5O2S/c1-12-8-16(20-10-14-11-27-18(22-14)19(2,3)4)23-17(21-12)13-6-5-7-15(9-13)24(25)26/h5-9,11H,10H2,1-4H3,(H,20,21,23)
InChIKeyYNMGOYOPVDUYEW-UHFFFAOYSA-N
XLogP4.73
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)pyrimidin-4-amine
CID 133278104
6-methyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133449223
(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine
CID 95769196
6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133411695
N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
CID 133301357
N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735453
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 52675329
6-methyl-2-(3-nitrophenyl)-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 47053519
6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735395
(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 133434642
6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133337181

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine (CID 133301310) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine is Cc1cc(NCc2csc(C(C)(C)C)n2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
The InChIKey is YNMGOYOPVDUYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-12-8-16(20-10-14-11-27-18(22-14)19(2,3)4)23-17(21-12)13-6-5-7-15(9-13)24(25)26/h5-9,11H,10H2,1-4H3,(H,20,21,23).
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 383.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 133301310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).