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1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

C22H23N3O2 — CID 139421362

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCOc1cc(C)c(Nc2nc(=O)cc3n2C(c2ccccc2)CC3)cc1C
InChIInChI=1S/C22H23N3O2/c1-14-12-20(27-3)15(2)11-18(14)23-22-24-21(26)13-17-9-10-19(25(17)22)16-7-5-4-6-8-16/h4-8,11-13,19H,9-10H2,1-3H3,(H,23,24,26)
InChIKeyTYYLWEAWEOSWRV-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.15
Rot. Bonds4

About 1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 139421362) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

Compound Name1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID139421362
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCOc1cc(C)c(Nc2nc(=O)cc3n2C(c2ccccc2)CC3)cc1C
InChIInChI=1S/C22H23N3O2/c1-14-12-20(27-3)15(2)11-18(14)23-22-24-21(26)13-17-9-10-19(25(17)22)16-7-5-4-6-8-16/h4-8,11-13,19H,9-10H2,1-3H3,(H,23,24,26)
InChIKeyTYYLWEAWEOSWRV-UHFFFAOYSA-N
XLogP4.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The IUPAC name of 1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (CID 139421362) is 1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.
What is the SMILES notation for 1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The canonical SMILES for 1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is COc1cc(C)c(Nc2nc(=O)cc3n2C(c2ccccc2)CC3)cc1C.
What is the InChIKey of 1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is TYYLWEAWEOSWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14-12-20(27-3)15(2)11-18(14)23-22-24-21(26)13-17-9-10-19(25(17)22)16-7-5-4-6-8-16/h4-8,11-13,19H,9-10H2,1-3H3,(H,23,24,26).
What are the key properties of 1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 361.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 139421362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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