1-(3-chloro-2-methylanilino)-7-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

C20H17Cl2N3O — CID 139421196

IUPAC1-(3-chloro-2-methylanilino)-7-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)cc2n1C(c1cccc(Cl)c1)CC2
InChIInChI=1S/C20H17Cl2N3O/c1-12-16(22)6-3-7-17(12)23-20-24-19(26)11-15-8-9-18(25(15)20)13-4-2-5-14(21)10-13/h2-7,10-11,18H,8-9H2,1H3,(H,23,24,26)
InChIKeyCCEJYHVYMUBRRS-UHFFFAOYSA-N
MW386.28 g/mol
LogP5.14
Rot. Bonds3

About 1-(3-chloro-2-methylanilino)-7-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

1-(3-chloro-2-methylanilino)-7-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 139421196) has the molecular formula C20H17Cl2N3O and a molecular weight of 386.28 g/mol. Its IUPAC name is 1-(3-chloro-2-methylanilino)-7-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

Compound Name1-(3-chloro-2-methylanilino)-7-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID139421196
Molecular FormulaC20H17Cl2N3O
Molecular Weight386.28 g/mol
Exact Mass385.07
IUPAC Name1-(3-chloro-2-methylanilino)-7-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)cc2n1C(c1cccc(Cl)c1)CC2
InChIInChI=1S/C20H17Cl2N3O/c1-12-16(22)6-3-7-17(12)23-20-24-19(26)11-15-8-9-18(25(15)20)13-4-2-5-14(21)10-13/h2-7,10-11,18H,8-9H2,1H3,(H,23,24,26)
InChIKeyCCEJYHVYMUBRRS-UHFFFAOYSA-N
XLogP5.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.28
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-Chloro-2-methylanilino)-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-7-one
CID 139421463
1-(3-chloro-2-methylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421645
2-(3-Chloro-2-methyl-phenylamino)-6-methyl-3H-pyrimidin-4-one
CID 135538485
1-Benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290150
1-[(3-Chlorophenyl)methyl]-2-(2-ethylanilino)-5-fluoropyrimidin-4-one
CID 134290232
1-Benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one
CID 134290508
2-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-one
CID 134290519
5-Chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
CID 134290530
1-[(3-Chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one
CID 134290665
2-(3-Chloro-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 134290690
2-(5-Chloro-2-ethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291467
2-(3-Chloro-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291744

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylanilino)-7-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The IUPAC name of 1-(3-chloro-2-methylanilino)-7-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (CID 139421196) is 1-(3-chloro-2-methylanilino)-7-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.
What is the SMILES notation for 1-(3-chloro-2-methylanilino)-7-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The canonical SMILES for 1-(3-chloro-2-methylanilino)-7-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is Cc1c(Cl)cccc1Nc1nc(=O)cc2n1C(c1cccc(Cl)c1)CC2.
What is the InChIKey of 1-(3-chloro-2-methylanilino)-7-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is CCEJYHVYMUBRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O/c1-12-16(22)6-3-7-17(12)23-20-24-19(26)11-15-8-9-18(25(15)20)13-4-2-5-14(21)10-13/h2-7,10-11,18H,8-9H2,1H3,(H,23,24,26).
What are the key properties of 1-(3-chloro-2-methylanilino)-7-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
1-(3-chloro-2-methylanilino)-7-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 386.28 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylanilino)-7-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 139421196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).