5-chloro-4-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-1H-pyrimidin-6-one

C18H21ClN4O2 — CID 137171605

IUPAC5-chloro-4-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cccc(C(=O)N3CCC(N(C)C)C3)c2)c(Cl)c(=O)[nH]1
InChIInChI=1S/C18H21ClN4O2/c1-11-20-16(15(19)17(24)21-11)12-5-4-6-13(9-12)18(25)23-8-7-14(10-23)22(2)3/h4-6,9,14H,7-8,10H2,1-3H3,(H,20,21,24)
InChIKeyIUWOUZMIWNPNOO-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.17
Rot. Bonds3

About 5-chloro-4-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-1H-pyrimidin-6-one

5-chloro-4-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137171605) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 5-chloro-4-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137171605
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name5-chloro-4-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cccc(C(=O)N3CCC(N(C)C)C3)c2)c(Cl)c(=O)[nH]1
InChIInChI=1S/C18H21ClN4O2/c1-11-20-16(15(19)17(24)21-11)12-5-4-6-13(9-12)18(25)23-8-7-14(10-23)22(2)3/h4-6,9,14H,7-8,10H2,1-3H3,(H,20,21,24)
InChIKeyIUWOUZMIWNPNOO-UHFFFAOYSA-N
XLogP2.17
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-(3-pyrazin-2-ylphenyl)methanone
CID 125179666
7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one
CID 155953976
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357
[3-(dimethylamino)piperidin-1-yl]-(3-iodophenyl)methanone
CID 63079570
(2-chloro-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63091284
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
(3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 113362425
[3-(dimethylamino)pyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 71166836
(2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 110472965
2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 126453381
(6-bromo-2-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 103916821

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-1H-pyrimidin-6-one (CID 137171605) is 5-chloro-4-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2cccc(C(=O)N3CCC(N(C)C)C3)c2)c(Cl)c(=O)[nH]1.
What is the InChIKey of 5-chloro-4-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is IUWOUZMIWNPNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-11-20-16(15(19)17(24)21-11)12-5-4-6-13(9-12)18(25)23-8-7-14(10-23)22(2)3/h4-6,9,14H,7-8,10H2,1-3H3,(H,20,21,24).
What are the key properties of 5-chloro-4-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-1H-pyrimidin-6-one?
5-chloro-4-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 360.85 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137171605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).