5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one

C13H21ClN4O — CID 136805338

IUPAC5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CC1CCCNC1)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C13H21ClN4O/c1-9(2)18(7-10-4-3-5-15-6-10)12-11(14)13(19)17-8-16-12/h8-10,15H,3-7H2,1-2H3,(H,16,17,19)
InChIKeyCNWXRRYONUNPDO-UHFFFAOYSA-N
MW284.79 g/mol
LogP1.64
Rot. Bonds4

About 5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one

5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136805338) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136805338
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CC1CCCNC1)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C13H21ClN4O/c1-9(2)18(7-10-4-3-5-15-6-10)12-11(14)13(19)17-8-16-12/h8-10,15H,3-7H2,1-2H3,(H,16,17,19)
InChIKeyCNWXRRYONUNPDO-UHFFFAOYSA-N
XLogP1.64
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methyl-4-[2-[(3R)-1-methylpiperidin-3-yl]ethylamino]-1H-pyrimidin-6-one
CID 137148245
5-chloro-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137009786
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136687965
4-[2-(2-aminoethyl)pentylamino]-5-chloro-1H-pyrimidin-6-one
CID 136704106
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
4-[(1-amino-3-methylpentan-3-yl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136757239
5-chloro-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778294
5-chloro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781021
N-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 136792776
5-chloro-4-[cyclopropyl(piperidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805287
5-chloro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136805297

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one (CID 136805338) is 5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one is CC(C)N(CC1CCCNC1)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is CNWXRRYONUNPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-9(2)18(7-10-4-3-5-15-6-10)12-11(14)13(19)17-8-16-12/h8-10,15H,3-7H2,1-2H3,(H,16,17,19).
What are the key properties of 5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 284.79 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136805338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).