2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C21H25ClN6 — CID 110097012

IUPAC2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2ccnc(CC3CCC(Nc4cccc(Cl)c4)CC3)n2)n[nH]1
InChIInChI=1S/C21H25ClN6/c1-14-11-21(28-27-14)26-19-9-10-23-20(25-19)12-15-5-7-17(8-6-15)24-18-4-2-3-16(22)13-18/h2-4,9-11,13,15,17,24H,5-8,12H2,1H3,(H2,23,25,26,27,28)
InChIKeyJCLVRDCGCSUPSE-UHFFFAOYSA-N
MW396.93 g/mol
LogP5.12
Rot. Bonds6

About 2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 110097012) has the molecular formula C21H25ClN6 and a molecular weight of 396.93 g/mol. Its IUPAC name is 2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID110097012
Molecular FormulaC21H25ClN6
Molecular Weight396.93 g/mol
Exact Mass396.18
IUPAC Name2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2ccnc(CC3CCC(Nc4cccc(Cl)c4)CC3)n2)n[nH]1
InChIInChI=1S/C21H25ClN6/c1-14-11-21(28-27-14)26-19-9-10-23-20(25-19)12-15-5-7-17(8-6-15)24-18-4-2-3-16(22)13-18/h2-4,9-11,13,15,17,24H,5-8,12H2,1H3,(H2,23,25,26,27,28)
InChIKeyJCLVRDCGCSUPSE-UHFFFAOYSA-N
XLogP5.12
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.93
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 110097012) is 2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is Cc1cc(Nc2ccnc(CC3CCC(Nc4cccc(Cl)c4)CC3)n2)n[nH]1.
What is the InChIKey of 2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is JCLVRDCGCSUPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6/c1-14-11-21(28-27-14)26-19-9-10-23-20(25-19)12-15-5-7-17(8-6-15)24-18-4-2-3-16(22)13-18/h2-4,9-11,13,15,17,24H,5-8,12H2,1H3,(H2,23,25,26,27,28).
What are the key properties of 2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 396.93 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 110097012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).