6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine

C12H12ClN5 — CID 137318867

IUPAC6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine
SMILESCc1ccc(C=NNc2cc(Cl)nc(N)n2)cc1
InChIInChI=1S/C12H12ClN5/c1-8-2-4-9(5-3-8)7-15-18-11-6-10(13)16-12(14)17-11/h2-7H,1H3,(H3,14,16,17,18)
InChIKeyDSBNVUGWMZJIBX-UHFFFAOYSA-N
MW261.72 g/mol
LogP2.47
Rot. Bonds3

About 6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine

6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine (PubChem CID 137318867) has the molecular formula C12H12ClN5 and a molecular weight of 261.72 g/mol. Its IUPAC name is 6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine
PubChem CID137318867
Molecular FormulaC12H12ClN5
Molecular Weight261.72 g/mol
Exact Mass261.08
IUPAC Name6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine
SMILESCc1ccc(C=NNc2cc(Cl)nc(N)n2)cc1
InChIInChI=1S/C12H12ClN5/c1-8-2-4-9(5-3-8)7-15-18-11-6-10(13)16-12(14)17-11/h2-7H,1H3,(H3,14,16,17,18)
InChIKeyDSBNVUGWMZJIBX-UHFFFAOYSA-N
XLogP2.47
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(2-chlorophenyl)methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 6323091
2-[(2E)-2-(4-chlorobenzylidene)hydrazinyl]-4,6-dimethylpyrimidine
CID 9633328
N,N,N',N'-tetramethyl-6-{(2E)-2-[2-(trifluoromethyl)benzylidene]hydrazinyl}pyrimidine-2,4-diamine
CID 9635196
Benzaldehyde [2,6-bis(dimethylamino)-4-pyrimidinyl]hydrazone
CID 5335153
N~4~-benzyl-6-chloro-N~4~-methyl-2,4-pyrimidinediamine
CID 1481936
Benzaldehyde (6-chloro-2-methyl-4-pyrimidinyl)hydrazone
CID 9585673
4-[(2E)-2-benzylidenehydrazinyl]-6-methylpyrimidin-2-amine
CID 9622005
6-[(2E)-2-(4-chlorobenzylidene)hydrazinyl]-N,N,N',N'-tetramethylpyrimidine-2,4-diamine
CID 9635113
4-[(2E)-2-(3-chlorobenzylidene)hydrazinyl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidine
CID 9635730
4-[(2E)-2-benzylidenehydrazinyl]-2-(methylsulfanyl)pyrimidine
CID 9636793
4,6-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidin-2-amine
CID 6323092
N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-4,6-dimethylpyrimidin-2-amine
CID 6902497

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine (CID 137318867) is 6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine is Cc1ccc(C=NNc2cc(Cl)nc(N)n2)cc1.
What is the InChIKey of 6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine?
The InChIKey is DSBNVUGWMZJIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5/c1-8-2-4-9(5-3-8)7-15-18-11-6-10(13)16-12(14)17-11/h2-7H,1H3,(H3,14,16,17,18).
What are the key properties of 6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine?
6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 261.72 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 137318867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).