1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

C16H16F3N3O2 — CID 139421384

IUPAC1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCc1cc(OC(F)F)ccc1Nc1nc(=O)c(F)c2n1C(C)CC2
InChIInChI=1S/C16H16F3N3O2/c1-8-7-10(24-15(18)19)4-5-11(8)20-16-21-14(23)13(17)12-6-3-9(2)22(12)16/h4-5,7,9,15H,3,6H2,1-2H3,(H,20,21,23)
InChIKeyCBYBWYPHDWCXAX-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.54
Rot. Bonds4

About 1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 139421384) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID139421384
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCc1cc(OC(F)F)ccc1Nc1nc(=O)c(F)c2n1C(C)CC2
InChIInChI=1S/C16H16F3N3O2/c1-8-7-10(24-15(18)19)4-5-11(8)20-16-21-14(23)13(17)12-6-3-9(2)22(12)16/h4-5,7,9,15H,3,6H2,1-2H3,(H,20,21,23)
InChIKeyCBYBWYPHDWCXAX-UHFFFAOYSA-N
XLogP3.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 166805151
2,5-dichloro-N-[4-(difluoromethoxy)-2-methylphenyl]pyrimidin-4-amine
CID 170076502
5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291016
3-(4-methoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134291795
4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile
CID 155452838
3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid
CID 134291787
N-[4-(difluoromethoxy)-2-methylphenyl]-2-methylpyrazole-3-carboxamide
CID 19475661
2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide
CID 134290906
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 160805428
2-(4-bromopyrazol-1-yl)-N-[4-(difluoromethoxy)-2-methylphenyl]butanamide
CID 19551400
N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447251
ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate
CID 134291177

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The IUPAC name of 1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (CID 139421384) is 1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The canonical SMILES for 1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is Cc1cc(OC(F)F)ccc1Nc1nc(=O)c(F)c2n1C(C)CC2.
What is the InChIKey of 1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is CBYBWYPHDWCXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-8-7-10(24-15(18)19)4-5-11(8)20-16-21-14(23)13(17)12-6-3-9(2)22(12)16/h4-5,7,9,15H,3,6H2,1-2H3,(H,20,21,23).
What are the key properties of 1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 339.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 139421384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).