5-chloro-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one

C12H19ClN4O — CID 136912693

IUPAC5-chloro-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one
SMILESCN1CCC(C)(CNc2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C12H19ClN4O/c1-12(3-5-17(2)6-4-12)7-14-10-9(13)11(18)16-8-15-10/h8H,3-7H2,1-2H3,(H2,14,15,16,18)
InChIKeyKPEUXCVXRUUYRG-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.57
Rot. Bonds3

About 5-chloro-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one

5-chloro-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136912693) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-chloro-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136912693
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name5-chloro-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one
SMILESCN1CCC(C)(CNc2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C12H19ClN4O/c1-12(3-5-17(2)6-4-12)7-14-10-9(13)11(18)16-8-15-10/h8H,3-7H2,1-2H3,(H2,14,15,16,18)
InChIKeyKPEUXCVXRUUYRG-UHFFFAOYSA-N
XLogP1.57
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137009791
[1-(4,5-Dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid
CID 139509580
5-chloro-4-[cyclobutylmethyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136716231
5-chloro-4-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136731873
5-chloro-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136733818
5-chloro-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one
CID 136742764
5-chloro-4-(3-chloro-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749170
4-(3-bromo-4-methylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136749173
5-chloro-4-(2,2-dimethylbutylamino)-1H-pyrimidin-6-one
CID 136768843
5-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772455
4-[4-(1-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136772458
N-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 136792776

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one (CID 136912693) is 5-chloro-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one is CN1CCC(C)(CNc2nc[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 5-chloro-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is KPEUXCVXRUUYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O/c1-12(3-5-17(2)6-4-12)7-14-10-9(13)11(18)16-8-15-10/h8H,3-7H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 5-chloro-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one?
5-chloro-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 270.76 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136912693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).