2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one

C36H57ClN6O — CID 161052845

IUPAC2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one
SMILESCCCC1CCC(C2CCN(c3cnc(=O)[nH]c3)CC2)CC1.CCCC1CCC(C2CCN(c3cnc(Cl)nc3)CC2)CC1
InChIInChI=1S/C18H28ClN3.C18H29N3O/c1-2-3-14-4-6-15(7-5-14)16-8-10-22(11-9-16)17-12-20-18(19)21-13-17;1-2-3-14-4-6-15(7-5-14)16-8-10-21(11-9-16)17-12-19-18(22)20-13-17/h12-16H,2-11H2,1H3;12-16H,2-11H2,1H3,(H,19,20,22)
InChIKeyUCJCJTMKSVTMJO-UHFFFAOYSA-N
MW625.35 g/mol
LogP8.55
Rot. Bonds8

About 2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one

2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one (PubChem CID 161052845) has the molecular formula C36H57ClN6O and a molecular weight of 625.35 g/mol. Its IUPAC name is 2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one
PubChem CID161052845
Molecular FormulaC36H57ClN6O
Molecular Weight625.35 g/mol
Exact Mass624.43
IUPAC Name2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one
SMILESCCCC1CCC(C2CCN(c3cnc(=O)[nH]c3)CC2)CC1.CCCC1CCC(C2CCN(c3cnc(Cl)nc3)CC2)CC1
InChIInChI=1S/C18H28ClN3.C18H29N3O/c1-2-3-14-4-6-15(7-5-14)16-8-10-22(11-9-16)17-12-20-18(19)21-13-17;1-2-3-14-4-6-15(7-5-14)16-8-10-21(11-9-16)17-12-19-18(22)20-13-17/h12-16H,2-11H2,1H3;12-16H,2-11H2,1H3,(H,19,20,22)
InChIKeyUCJCJTMKSVTMJO-UHFFFAOYSA-N
XLogP8.55
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.35
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one 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 2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one?
The IUPAC name of 2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one (CID 161052845) is 2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one.
What is the SMILES notation for 2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one?
The canonical SMILES for 2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one is CCCC1CCC(C2CCN(c3cnc(=O)[nH]c3)CC2)CC1.CCCC1CCC(C2CCN(c3cnc(Cl)nc3)CC2)CC1.
What is the InChIKey of 2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one?
The InChIKey is UCJCJTMKSVTMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3.C18H29N3O/c1-2-3-14-4-6-15(7-5-14)16-8-10-22(11-9-16)17-12-20-18(19)21-13-17;1-2-3-14-4-6-15(7-5-14)16-8-10-21(11-9-16)17-12-19-18(22)20-13-17/h12-16H,2-11H2,1H3;12-16H,2-11H2,1H3,(H,19,20,22).
What are the key properties of 2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one?
2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one has a molecular weight of 625.35 g/mol, XLogP of 8.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidine;5-[4-(4-propylcyclohexyl)piperidin-1-yl]-1H-pyrimidin-2-one is sourced from PubChem (CID 161052845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).