6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine

C19H19N5O3 — CID 23480318

IUPAC6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(C)cc1Nc1ncnc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H19N5O3/c1-13-8-9-16(27-2)15(10-13)23-19-17(24(25)26)18(21-12-22-19)20-11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H2,20,21,22,23)
InChIKeySNPDKHNKYAAILL-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.06
Rot. Bonds7

About 6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine

6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23480318) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23480318
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(C)cc1Nc1ncnc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H19N5O3/c1-13-8-9-16(27-2)15(10-13)23-19-17(24(25)26)18(21-12-22-19)20-11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H2,20,21,22,23)
InChIKeySNPDKHNKYAAILL-UHFFFAOYSA-N
XLogP4.06
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.06
H-Bond Donors ≤ 52
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

4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494816
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23480317
6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480397
6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494819
4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494596
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23480383
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22531801
4-N-(2,4-dimethylphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495449
4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22532042
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23480318) is 6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine is COc1ccc(C)cc1Nc1ncnc(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is SNPDKHNKYAAILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-13-8-9-16(27-2)15(10-13)23-19-17(24(25)26)18(21-12-22-19)20-11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 365.39 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23480318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).