4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one

C11H18ClN5O — CID 136972835

IUPAC4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESCC(CN)N1CCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C11H18ClN5O/c1-8(6-13)16-2-4-17(5-3-16)10-9(12)11(18)15-7-14-10/h7-8H,2-6,13H2,1H3,(H,14,15,18)
InChIKeyOKTQCNHNRHLJHY-UHFFFAOYSA-N
MW271.75 g/mol
LogP-0.11
Rot. Bonds3

About 4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one

4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136972835) has the molecular formula C11H18ClN5O and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one
PubChem CID136972835
Molecular FormulaC11H18ClN5O
Molecular Weight271.75 g/mol
Exact Mass271.12
IUPAC Name4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESCC(CN)N1CCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C11H18ClN5O/c1-8(6-13)16-2-4-17(5-3-16)10-9(12)11(18)15-7-14-10/h7-8H,2-6,13H2,1H3,(H,14,15,18)
InChIKeyOKTQCNHNRHLJHY-UHFFFAOYSA-N
XLogP-0.11
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 137009569
5-chloro-4-hydroxy-2-(2-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 57049602
5-amino-4-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135786494
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetamide
CID 136713546
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-N-ethyl-N-methylpropanamide
CID 136713572
5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726418
5-chloro-4-(2,4-dimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136726426
5-amino-4-(2,4-dimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136726428
4-(2,4-dimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136726432
5-chloro-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726434
5-chloro-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778294
5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780977

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one (CID 136972835) is 4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one is CC(CN)N1CCN(c2nc[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is OKTQCNHNRHLJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN5O/c1-8(6-13)16-2-4-17(5-3-16)10-9(12)11(18)15-7-14-10/h7-8H,2-6,13H2,1H3,(H,14,15,18).
What are the key properties of 4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one?
4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 271.75 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136972835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).