N-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine

C12H12ClN5 — CID 163891313

IUPACN-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine
SMILES[H]/N=C/c1cc(CNc2ccnc(Cl)n2)ccc1N
InChIInChI=1S/C12H12ClN5/c13-12-16-4-3-11(18-12)17-7-8-1-2-10(15)9(5-8)6-14/h1-6,14H,7,15H2,(H,16,17,18)/b14-6+
InChIKeyQBTRMEXMUMNRNX-MKMNVTDBSA-N
MW261.72 g/mol
LogP2.32
Rot. Bonds4

About N-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine

N-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine (PubChem CID 163891313) has the molecular formula C12H12ClN5 and a molecular weight of 261.72 g/mol. Its IUPAC name is N-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine
PubChem CID163891313
Molecular FormulaC12H12ClN5
Molecular Weight261.72 g/mol
Exact Mass261.08
IUPAC NameN-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine
SMILES[H]/N=C/c1cc(CNc2ccnc(Cl)n2)ccc1N
InChIInChI=1S/C12H12ClN5/c13-12-16-4-3-11(18-12)17-7-8-1-2-10(15)9(5-8)6-14/h1-6,14H,7,15H2,(H,16,17,18)/b14-6+
InChIKeyQBTRMEXMUMNRNX-MKMNVTDBSA-N
XLogP2.32
TPSA87.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine 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

N-(3H-benzimidazol-5-ylmethyl)-2-chloropyrimidin-4-amine
CID 88890559
2-chloro-N-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-amine
CID 62342670
4-(aminomethyl)-2-methanimidoylaniline;ethane
CID 143089869
4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methanimidoylbenzene-1,4-diamine
CID 144828615
N-[(5-amino-2-chloro-4-methanimidoylphenyl)methyl]pyridin-4-amine
CID 171644695
4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine
CID 80804456
2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine
CID 87820280
2-methanimidoyl-4-(methylaminomethyl)aniline;N-methylethanamine;2-pyridin-2-ylimidazo[1,2-a]pyridine-3,8-dicarbaldehyde
CID 143716933
2-chloro-N-[(5-methoxy-2-methylphenyl)methyl]pyrimidin-4-amine
CID 91609637
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-4-amine
CID 22308410
2-chloro-N-[(2,5-dimethoxyphenyl)methyl]pyrimidin-4-amine
CID 11844762
2-chloro-N-[(1-methylcyclopropyl)methyl]pyrimidin-4-amine
CID 103761593

Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine?
The IUPAC name of N-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine (CID 163891313) is N-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine.
What is the SMILES notation for N-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine?
The canonical SMILES for N-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine is [H]/N=C/c1cc(CNc2ccnc(Cl)n2)ccc1N.
What is the InChIKey of N-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine?
The InChIKey is QBTRMEXMUMNRNX-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H12ClN5/c13-12-16-4-3-11(18-12)17-7-8-1-2-10(15)9(5-8)6-14/h1-6,14H,7,15H2,(H,16,17,18)/b14-6+.
What are the key properties of N-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine?
N-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine has a molecular weight of 261.72 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine is sourced from PubChem (CID 163891313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).