N-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide

C12H18ClN5O2 — CID 136978013

IUPACN-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C12H18ClN5O2/c13-9-10(16-7-17-12(9)20)18-5-1-2-8(6-18)11(19)15-4-3-14/h7-8H,1-6,14H2,(H,15,19)(H,16,17,20)
InChIKeyXZVFBIJMLHWMHA-UHFFFAOYSA-N
MW299.76 g/mol
LogP-0.29
Rot. Bonds4

About N-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide

N-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 136978013) has the molecular formula C12H18ClN5O2 and a molecular weight of 299.76 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID136978013
Molecular FormulaC12H18ClN5O2
Molecular Weight299.76 g/mol
Exact Mass299.11
IUPAC NameN-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C12H18ClN5O2/c13-9-10(16-7-17-12(9)20)18-5-1-2-8(6-18)11(19)15-4-3-14/h7-8H,1-6,14H2,(H,15,19)(H,16,17,20)
InChIKeyXZVFBIJMLHWMHA-UHFFFAOYSA-N
XLogP-0.29
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687961
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
CID 136687972
N-methyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide
CID 136687975
N-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 136792776
5-chloro-4-[methyl(piperidin-3-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805330
5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136805338
5-chloro-4-[piperidin-3-ylmethyl(propyl)amino]-1H-pyrimidin-6-one
CID 136805366
1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide
CID 136957390
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-6-methylpiperidine-3-carboxamide
CID 136971085
4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136972881
4-(3-acetylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136973289
5-chloro-4-[(2-oxopiperidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136975253

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide (CID 136978013) is N-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide is NCCNC(=O)C1CCCN(c2nc[nH]c(=O)c2Cl)C1.
What is the InChIKey of N-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is XZVFBIJMLHWMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O2/c13-9-10(16-7-17-12(9)20)18-5-1-2-8(6-18)11(19)15-4-3-14/h7-8H,1-6,14H2,(H,15,19)(H,16,17,20).
What are the key properties of N-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide?
N-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 299.76 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 136978013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).