1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

C20H17F3N4O2 — CID 139421366

IUPAC1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCOc1ccc(Nc2nc(=O)cc3n2C(c2cc(F)c(F)c(F)c2)CC3)c(C)n1
InChIInChI=1S/C20H17F3N4O2/c1-10-15(4-6-18(24-10)29-2)25-20-26-17(28)9-12-3-5-16(27(12)20)11-7-13(21)19(23)14(22)8-11/h4,6-9,16H,3,5H2,1-2H3,(H,25,26,28)
InChIKeyNOYZDMKDMXSUDK-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.65
Rot. Bonds4

About 1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 139421366) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

Compound Name1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID139421366
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCOc1ccc(Nc2nc(=O)cc3n2C(c2cc(F)c(F)c(F)c2)CC3)c(C)n1
InChIInChI=1S/C20H17F3N4O2/c1-10-15(4-6-18(24-10)29-2)25-20-26-17(28)9-12-3-5-16(27(12)20)11-7-13(21)19(23)14(22)8-11/h4,6-9,16H,3,5H2,1-2H3,(H,25,26,28)
InChIKeyNOYZDMKDMXSUDK-UHFFFAOYSA-N
XLogP3.65
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The IUPAC name of 1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (CID 139421366) is 1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.
What is the SMILES notation for 1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The canonical SMILES for 1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is COc1ccc(Nc2nc(=O)cc3n2C(c2cc(F)c(F)c(F)c2)CC3)c(C)n1.
What is the InChIKey of 1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is NOYZDMKDMXSUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-10-15(4-6-18(24-10)29-2)25-20-26-17(28)9-12-3-5-16(27(12)20)11-7-13(21)19(23)14(22)8-11/h4,6-9,16H,3,5H2,1-2H3,(H,25,26,28).
What are the key properties of 1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 402.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 139421366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).