4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine

C12H12N6O3 — CID 4091220

IUPAC4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(C=NNc2ncnc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H12N6O3/c1-21-9-4-2-8(3-5-9)6-16-17-12-10(18(19)20)11(13)14-7-15-12/h2-7H,1H3,(H3,13,14,15,17)
InChIKeyLXDJDJRVNJAAHS-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.42
Rot. Bonds5

About 4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine

4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine (PubChem CID 4091220) has the molecular formula C12H12N6O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is 4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine
PubChem CID4091220
Molecular FormulaC12H12N6O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(C=NNc2ncnc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H12N6O3/c1-21-9-4-2-8(3-5-9)6-16-17-12-10(18(19)20)11(13)14-7-15-12/h2-7H,1H3,(H3,13,14,15,17)
InChIKeyLXDJDJRVNJAAHS-UHFFFAOYSA-N
XLogP1.42
TPSA128.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine
CID 6021592
4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3914765
4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 2960174
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine
CID 80757754
4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 80847443
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 5412160
2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2857886
6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23487153

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine (CID 4091220) is 4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine is COc1ccc(C=NNc2ncnc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine?
The InChIKey is LXDJDJRVNJAAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3/c1-21-9-4-2-8(3-5-9)6-16-17-12-10(18(19)20)11(13)14-7-15-12/h2-7H,1H3,(H3,13,14,15,17).
What are the key properties of 4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine?
4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine has a molecular weight of 288.27 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 4091220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).