N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine

C18H17N5O3 — CID 55735453

IUPACN-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCOc1ncccc1CNc1cc(C)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H17N5O3/c1-12-9-16(20-11-14-6-4-8-19-18(14)26-2)22-17(21-12)13-5-3-7-15(10-13)23(24)25/h3-10H,11H2,1-2H3,(H,20,21,22)
InChIKeyAPSAPKBUPGAAEK-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.38
Rot. Bonds6

About N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine

N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine (PubChem CID 55735453) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
PubChem CID55735453
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC NameN-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCOc1ncccc1CNc1cc(C)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H17N5O3/c1-12-9-16(20-11-14-6-4-8-19-18(14)26-2)22-17(21-12)13-5-3-7-15(10-13)23(24)25/h3-10H,11H2,1-2H3,(H,20,21,22)
InChIKeyAPSAPKBUPGAAEK-UHFFFAOYSA-N
XLogP3.38
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.38
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-2-(3-nitrophenyl)-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 47053519
6-methyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133449223
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 133301699
(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine
CID 95769196
2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline
CID 46604120
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-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133301310
2-[(2-methoxy-3-pyridinyl)methylamino]-6-methylpyridine-4-carbonitrile
CID 114769703
4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 52675329

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine (CID 55735453) is N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine is COc1ncccc1CNc1cc(C)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
The InChIKey is APSAPKBUPGAAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-12-9-16(20-11-14-6-4-8-19-18(14)26-2)22-17(21-12)13-5-3-7-15(10-13)23(24)25/h3-10H,11H2,1-2H3,(H,20,21,22).
What are the key properties of N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 351.37 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 55735453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).