5-chloro-2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-1H-pyrimidin-6-one

C16H25ClN4O — CID 137205367

IUPAC5-chloro-2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(N2CCC(CCN3CCCC3)CC2)c(Cl)c(=O)[nH]1
InChIInChI=1S/C16H25ClN4O/c1-12-18-15(14(17)16(22)19-12)21-10-5-13(6-11-21)4-9-20-7-2-3-8-20/h13H,2-11H2,1H3,(H,18,19,22)
InChIKeyLTKYIIVCHBEUJS-UHFFFAOYSA-N
MW324.86 g/mol
LogP2.43
Rot. Bonds4

About 5-chloro-2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-1H-pyrimidin-6-one

5-chloro-2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 137205367) has the molecular formula C16H25ClN4O and a molecular weight of 324.86 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-1H-pyrimidin-6-one
PubChem CID137205367
Molecular FormulaC16H25ClN4O
Molecular Weight324.86 g/mol
Exact Mass324.17
IUPAC Name5-chloro-2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(N2CCC(CCN3CCCC3)CC2)c(Cl)c(=O)[nH]1
InChIInChI=1S/C16H25ClN4O/c1-12-18-15(14(17)16(22)19-12)21-10-5-13(6-11-21)4-9-20-7-2-3-8-20/h13H,2-11H2,1H3,(H,18,19,22)
InChIKeyLTKYIIVCHBEUJS-UHFFFAOYSA-N
XLogP2.43
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-1H-pyrimidin-6-one (CID 137205367) is 5-chloro-2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-1H-pyrimidin-6-one is Cc1nc(N2CCC(CCN3CCCC3)CC2)c(Cl)c(=O)[nH]1.
What is the InChIKey of 5-chloro-2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is LTKYIIVCHBEUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O/c1-12-18-15(14(17)16(22)19-12)21-10-5-13(6-11-21)4-9-20-7-2-3-8-20/h13H,2-11H2,1H3,(H,18,19,22).
What are the key properties of 5-chloro-2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-1H-pyrimidin-6-one?
5-chloro-2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 324.86 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137205367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).