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

C22H21F3N4O2 — CID 145412385

IUPAC2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCOc1nc(C)c(Nc2nc(=O)c3c(n2Cc2cc(F)c(F)c(F)c2)CCC3)cc1C
InChIInChI=1S/C22H21F3N4O2/c1-11-7-17(12(2)26-21(11)31-3)27-22-28-20(30)14-5-4-6-18(14)29(22)10-13-8-15(23)19(25)16(24)9-13/h7-9H,4-6,10H2,1-3H3,(H,27,28,30)
InChIKeyFNLLLUAZSPVKRF-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.96
Rot. Bonds5

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

2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 145412385) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID145412385
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCOc1nc(C)c(Nc2nc(=O)c3c(n2Cc2cc(F)c(F)c(F)c2)CCC3)cc1C
InChIInChI=1S/C22H21F3N4O2/c1-11-7-17(12(2)26-21(11)31-3)27-22-28-20(30)14-5-4-6-18(14)29(22)10-13-8-15(23)19(25)16(24)9-13/h7-9H,4-6,10H2,1-3H3,(H,27,28,30)
InChIKeyFNLLLUAZSPVKRF-UHFFFAOYSA-N
XLogP3.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.96
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 2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 145412385) is 2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is COc1nc(C)c(Nc2nc(=O)c3c(n2Cc2cc(F)c(F)c(F)c2)CCC3)cc1C.
What is the InChIKey of 2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is FNLLLUAZSPVKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-11-7-17(12(2)26-21(11)31-3)27-22-28-20(30)14-5-4-6-18(14)29(22)10-13-8-15(23)19(25)16(24)9-13/h7-9H,4-6,10H2,1-3H3,(H,27,28,30).
What are the key properties of 2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 430.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 145412385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).