4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine

C12H12ClN5O3 — CID 103293672

IUPAC4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1cccc(Cl)c1CNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN5O3/c1-21-9-4-2-3-8(13)7(9)5-15-12-10(18(19)20)11(14)16-6-17-12/h2-4,6H,5H2,1H3,(H3,14,15,16,17)
InChIKeyRBSDMWHDCBMANO-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.24
Rot. Bonds5

About 4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine

4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 103293672) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is 4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID103293672
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC Name4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1cccc(Cl)c1CNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN5O3/c1-21-9-4-2-3-8(13)7(9)5-15-12-10(18(19)20)11(14)16-6-17-12/h2-4,6H,5H2,1H3,(H3,14,15,16,17)
InChIKeyRBSDMWHDCBMANO-UHFFFAOYSA-N
XLogP2.24
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.24
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'}

Analyze 4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 103292790
N-[(2-chloro-6-methoxyphenyl)methyl]-5-ethyl-6-hydrazinylpyrimidin-4-amine
CID 103293681
6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 103293213
N-[(2-chloro-6-methoxyphenyl)methyl]-6-nitropyridin-3-amine
CID 103292899
N-[(2-chloro-6-methoxyphenyl)methyl]-6-methoxy-5-methylpyrimidin-4-amine
CID 103292944
N-[(2-chloro-6-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 103292863
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107470005
4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-methylpyrimidine-2,4-diamine
CID 103293639
N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
CID 104815836
4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80771132
N-[(2-chloro-6-methoxyphenyl)methyl]-3-methylpyrazin-2-amine
CID 103292832
2-N-[(2-chloro-6-methoxyphenyl)methyl]-6-methoxypyridine-2,3-diamine
CID 103291754

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 103293672) is 4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine is COc1cccc(Cl)c1CNc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is RBSDMWHDCBMANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c1-21-9-4-2-3-8(13)7(9)5-15-12-10(18(19)20)11(14)16-6-17-12/h2-4,6H,5H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 309.71 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 103293672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).