4-N-[(1S)-1-(4-chlorophenyl)ethyl]-6-N-(4-phenylcyclohexyl)pyrimidine-4,6-diamine

C24H27ClN4 — CID 57403010

IUPAC4-N-[(1S)-1-(4-chlorophenyl)ethyl]-6-N-(4-phenylcyclohexyl)pyrimidine-4,6-diamine
SMILESC[C@H](Nc1cc(NC2CCC(c3ccccc3)CC2)ncn1)c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN4/c1-17(18-7-11-21(25)12-8-18)28-23-15-24(27-16-26-23)29-22-13-9-20(10-14-22)19-5-3-2-4-6-19/h2-8,11-12,15-17,20,22H,9-10,13-14H2,1H3,(H2,26,27,28,29)/t17-,20?,22?/m0/s1
InChIKeyCCILFHZZYUBIAX-RYHLMMNBSA-N
MW406.96 g/mol
LogP6.44
Rot. Bonds6

About 4-N-[(1S)-1-(4-chlorophenyl)ethyl]-6-N-(4-phenylcyclohexyl)pyrimidine-4,6-diamine

4-N-[(1S)-1-(4-chlorophenyl)ethyl]-6-N-(4-phenylcyclohexyl)pyrimidine-4,6-diamine (PubChem CID 57403010) has the molecular formula C24H27ClN4 and a molecular weight of 406.96 g/mol. Its IUPAC name is 4-N-[(1S)-1-(4-chlorophenyl)ethyl]-6-N-(4-phenylcyclohexyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1S)-1-(4-chlorophenyl)ethyl]-6-N-(4-phenylcyclohexyl)pyrimidine-4,6-diamine
PubChem CID57403010
Molecular FormulaC24H27ClN4
Molecular Weight406.96 g/mol
Exact Mass406.19
IUPAC Name4-N-[(1S)-1-(4-chlorophenyl)ethyl]-6-N-(4-phenylcyclohexyl)pyrimidine-4,6-diamine
SMILESC[C@H](Nc1cc(NC2CCC(c3ccccc3)CC2)ncn1)c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN4/c1-17(18-7-11-21(25)12-8-18)28-23-15-24(27-16-26-23)29-22-13-9-20(10-14-22)19-5-3-2-4-6-19/h2-8,11-12,15-17,20,22H,9-10,13-14H2,1H3,(H2,26,27,28,29)/t17-,20?,22?/m0/s1
InChIKeyCCILFHZZYUBIAX-RYHLMMNBSA-N
XLogP6.44
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.96
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-(4-chlorophenyl)ethyl]-6-N-(4-phenylcyclohexyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1S)-1-(4-chlorophenyl)ethyl]-6-N-(4-phenylcyclohexyl)pyrimidine-4,6-diamine (CID 57403010) is 4-N-[(1S)-1-(4-chlorophenyl)ethyl]-6-N-(4-phenylcyclohexyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1S)-1-(4-chlorophenyl)ethyl]-6-N-(4-phenylcyclohexyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1S)-1-(4-chlorophenyl)ethyl]-6-N-(4-phenylcyclohexyl)pyrimidine-4,6-diamine is C[C@H](Nc1cc(NC2CCC(c3ccccc3)CC2)ncn1)c1ccc(Cl)cc1.
What is the InChIKey of 4-N-[(1S)-1-(4-chlorophenyl)ethyl]-6-N-(4-phenylcyclohexyl)pyrimidine-4,6-diamine?
The InChIKey is CCILFHZZYUBIAX-RYHLMMNBSA-N. The full InChI is InChI=1S/C24H27ClN4/c1-17(18-7-11-21(25)12-8-18)28-23-15-24(27-16-26-23)29-22-13-9-20(10-14-22)19-5-3-2-4-6-19/h2-8,11-12,15-17,20,22H,9-10,13-14H2,1H3,(H2,26,27,28,29)/t17-,20?,22?/m0/s1.
What are the key properties of 4-N-[(1S)-1-(4-chlorophenyl)ethyl]-6-N-(4-phenylcyclohexyl)pyrimidine-4,6-diamine?
4-N-[(1S)-1-(4-chlorophenyl)ethyl]-6-N-(4-phenylcyclohexyl)pyrimidine-4,6-diamine has a molecular weight of 406.96 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-(4-chlorophenyl)ethyl]-6-N-(4-phenylcyclohexyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 57403010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).