4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine

C19H23ClN4 — CID 112869401

IUPAC4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(NCCC2=CCCCC2)cc(Nc2ccccc2Cl)n1
InChIInChI=1S/C19H23ClN4/c1-14-22-18(21-12-11-15-7-3-2-4-8-15)13-19(23-14)24-17-10-6-5-9-16(17)20/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H2,21,22,23,24)
InChIKeyPKNDTJZJMGKBBN-UHFFFAOYSA-N
MW342.87 g/mol
LogP5.48
Rot. Bonds6

About 4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine

4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine (PubChem CID 112869401) has the molecular formula C19H23ClN4 and a molecular weight of 342.87 g/mol. Its IUPAC name is 4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine
PubChem CID112869401
Molecular FormulaC19H23ClN4
Molecular Weight342.87 g/mol
Exact Mass342.16
IUPAC Name4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(NCCC2=CCCCC2)cc(Nc2ccccc2Cl)n1
InChIInChI=1S/C19H23ClN4/c1-14-22-18(21-12-11-15-7-3-2-4-8-15)13-19(23-14)24-17-10-6-5-9-16(17)20/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H2,21,22,23,24)
InChIKeyPKNDTJZJMGKBBN-UHFFFAOYSA-N
XLogP5.48
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.87
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112869410
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112869429
3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943035
6-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 112869351
6-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867644
N-[2-(cyclopenten-1-yl)ethyl]-2,6-dimethylpyrimidin-4-amine
CID 103844282
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112869368
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-6-(2-methylanilino)pyrimidine-4-carboxamide
CID 109364575
4-N-benzyl-6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112869350
6-[2-(cyclohexen-1-yl)ethylamino]-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109364440
N-(2-chlorophenyl)-5-[2-(cyclohexen-1-yl)ethylamino]pyrazine-2-carboxamide
CID 109275595
2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112856641

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine (CID 112869401) is 4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine is Cc1nc(NCCC2=CCCCC2)cc(Nc2ccccc2Cl)n1.
What is the InChIKey of 4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine?
The InChIKey is PKNDTJZJMGKBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4/c1-14-22-18(21-12-11-15-7-3-2-4-8-15)13-19(23-14)24-17-10-6-5-9-16(17)20/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine?
4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine has a molecular weight of 342.87 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112869401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).