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

C12H20ClN5O — CID 136972845

IUPAC4-[4-(1-aminobutan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESCCC(CN)N1CCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C12H20ClN5O/c1-2-9(7-14)17-3-5-18(6-4-17)11-10(13)12(19)16-8-15-11/h8-9H,2-7,14H2,1H3,(H,15,16,19)
InChIKeyCGWMFLQCGSFUJP-UHFFFAOYSA-N
MW285.78 g/mol
LogP0.28
Rot. Bonds4

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

4-[4-(1-aminobutan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136972845) has the molecular formula C12H20ClN5O and a molecular weight of 285.78 g/mol. Its IUPAC name is 4-[4-(1-aminobutan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(1-aminobutan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one
PubChem CID136972845
Molecular FormulaC12H20ClN5O
Molecular Weight285.78 g/mol
Exact Mass285.14
IUPAC Name4-[4-(1-aminobutan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESCCC(CN)N1CCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C12H20ClN5O/c1-2-9(7-14)17-3-5-18(6-4-17)11-10(13)12(19)16-8-15-11/h8-9H,2-7,14H2,1H3,(H,15,16,19)
InChIKeyCGWMFLQCGSFUJP-UHFFFAOYSA-N
XLogP0.28
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-hydroxy-2-(2-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 57049602
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-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731502
5-chloro-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136733818
5-chloro-4-[3-(diethylamino)propyl-ethylamino]-1H-pyrimidin-6-one
CID 136752198
5-chloro-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778294
5-chloro-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780970

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminobutan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(1-aminobutan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one (CID 136972845) is 4-[4-(1-aminobutan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(1-aminobutan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(1-aminobutan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one is CCC(CN)N1CCN(c2nc[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 4-[4-(1-aminobutan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is CGWMFLQCGSFUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN5O/c1-2-9(7-14)17-3-5-18(6-4-17)11-10(13)12(19)16-8-15-11/h8-9H,2-7,14H2,1H3,(H,15,16,19).
What are the key properties of 4-[4-(1-aminobutan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one?
4-[4-(1-aminobutan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 285.78 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminobutan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136972845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).