4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one

C16H18ClN5O2 — CID 137246948

IUPAC4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one
SMILESCN(C)c1nc(C2CCN(C(=O)c3ccncc3Cl)C2)cc(=O)[nH]1
InChIInChI=1S/C16H18ClN5O2/c1-21(2)16-19-13(7-14(23)20-16)10-4-6-22(9-10)15(24)11-3-5-18-8-12(11)17/h3,5,7-8,10H,4,6,9H2,1-2H3,(H,19,20,23)
InChIKeyPTXNRMORZDVACB-UHFFFAOYSA-N
MW347.81 g/mol
LogP1.51
Rot. Bonds3

About 4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one

4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one (PubChem CID 137246948) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one
PubChem CID137246948
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one
SMILESCN(C)c1nc(C2CCN(C(=O)c3ccncc3Cl)C2)cc(=O)[nH]1
InChIInChI=1S/C16H18ClN5O2/c1-21(2)16-19-13(7-14(23)20-16)10-4-6-22(9-10)15(24)11-3-5-18-8-12(11)17/h3,5,7-8,10H,4,6,9H2,1-2H3,(H,19,20,23)
InChIKeyPTXNRMORZDVACB-UHFFFAOYSA-N
XLogP1.51
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylamino)-4-[1-(5-propan-2-yl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 137246965
3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile
CID 137246918
2-(dimethylamino)-4-[1-(imidazo[1,5-a]pyridine-6-carbonyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 137246916
2-(dimethylamino)-4-[(3R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136821108
2-(dimethylamino)-4-[1-[2-(3-methylimidazol-4-yl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 154768315
2-(dimethylamino)-4-[1-[2-(2-oxo-1-pyridinyl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 167926168
2-(dimethylamino)-4-[1-(5-ethyl-3-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136765936
4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one
CID 136821115
(3-chloro-4-pyridinyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 118790896
1-[3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethylpyrimidin-2-one
CID 136765923
2-(dimethylamino)-4-[1-[2-(5-methyl-1,2-oxazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 137246954
(3-chloro-4-pyridinyl)-[2-[2-(dimethylamino)pyrimidin-4-yl]morpholin-4-yl]methanone
CID 128964934

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one (CID 137246948) is 4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one is CN(C)c1nc(C2CCN(C(=O)c3ccncc3Cl)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The InChIKey is PTXNRMORZDVACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-21(2)16-19-13(7-14(23)20-16)10-4-6-22(9-10)15(24)11-3-5-18-8-12(11)17/h3,5,7-8,10H,4,6,9H2,1-2H3,(H,19,20,23).
What are the key properties of 4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one?
4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one has a molecular weight of 347.81 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137246948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).