4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine

C25H36ClN5 — CID 123704089

IUPAC4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCCc1c(NCC2CCCCC2)cccc1-c1nc(NC2CCC(N)CC2)ncc1Cl
InChIInChI=1S/C25H36ClN5/c1-2-20-21(9-6-10-23(20)28-15-17-7-4-3-5-8-17)24-22(26)16-29-25(31-24)30-19-13-11-18(27)12-14-19/h6,9-10,16-19,28H,2-5,7-8,11-15,27H2,1H3,(H,29,30,31)
InChIKeyIYMCLMNMQDWGNI-UHFFFAOYSA-N
MW442.05 g/mol
LogP6.03
Rot. Bonds7

About 4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine

4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 123704089) has the molecular formula C25H36ClN5 and a molecular weight of 442.05 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID123704089
Molecular FormulaC25H36ClN5
Molecular Weight442.05 g/mol
Exact Mass441.27
IUPAC Name4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCCc1c(NCC2CCCCC2)cccc1-c1nc(NC2CCC(N)CC2)ncc1Cl
InChIInChI=1S/C25H36ClN5/c1-2-20-21(9-6-10-23(20)28-15-17-7-4-3-5-8-17)24-22(26)16-29-25(31-24)30-19-13-11-18(27)12-14-19/h6,9-10,16-19,28H,2-5,7-8,11-15,27H2,1H3,(H,29,30,31)
InChIKeyIYMCLMNMQDWGNI-UHFFFAOYSA-N
XLogP6.03
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.05
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 123704089) is 4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is CCc1c(NCC2CCCCC2)cccc1-c1nc(NC2CCC(N)CC2)ncc1Cl.
What is the InChIKey of 4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is IYMCLMNMQDWGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN5/c1-2-20-21(9-6-10-23(20)28-15-17-7-4-3-5-8-17)24-22(26)16-29-25(31-24)30-19-13-11-18(27)12-14-19/h6,9-10,16-19,28H,2-5,7-8,11-15,27H2,1H3,(H,29,30,31).
What are the key properties of 4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 442.05 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[3-(cyclohexylmethylamino)-2-ethylphenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 123704089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).