5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one

C9H12ClN3O2 — CID 136869198

IUPAC5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESCC1(O)CCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C9H12ClN3O2/c1-9(15)2-3-13(4-9)7-6(10)8(14)12-5-11-7/h5,15H,2-4H2,1H3,(H,11,12,14)
InChIKeyCASKXJVSBFTNIR-UHFFFAOYSA-N
MW229.67 g/mol
LogP0.38
Rot. Bonds1

About 5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one

5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136869198) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
PubChem CID136869198
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESCC1(O)CCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C9H12ClN3O2/c1-9(15)2-3-13(4-9)7-6(10)8(14)12-5-11-7/h5,15H,2-4H2,1H3,(H,11,12,14)
InChIKeyCASKXJVSBFTNIR-UHFFFAOYSA-N
XLogP0.38
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136766520
5-chloro-4-[(2-hydroxy-2-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136819393
5-chloro-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136868274
5-amino-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136869190
5-bromo-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136869191
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136869196
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136869197
5-chloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136900935
5-chloro-4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136900944
5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136976063
5-chloro-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136976069
5-chloro-4-[(2-ethyl-2-hydroxybutyl)amino]-1H-pyrimidin-6-one
CID 136976074

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one (CID 136869198) is 5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one is CC1(O)CCN(c2nc[nH]c(=O)c2Cl)C1.
What is the InChIKey of 5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is CASKXJVSBFTNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c1-9(15)2-3-13(4-9)7-6(10)8(14)12-5-11-7/h5,15H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one?
5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 229.67 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136869198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).