2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

C15H12F3N3O2 — CID 90728020

IUPAC2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C15H12F3N3O2/c1-9-20-12-6-7-19-13(12)14(22)21(9)10-2-4-11(5-3-10)23-8-15(16,17)18/h2-7,19H,8H2,1H3
InChIKeyGQXOYWVNPHDQQG-UHFFFAOYSA-N
MW323.27 g/mol
LogP2.96
Rot. Bonds3

About 2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 90728020) has the molecular formula C15H12F3N3O2 and a molecular weight of 323.27 g/mol. Its IUPAC name is 2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID90728020
Molecular FormulaC15H12F3N3O2
Molecular Weight323.27 g/mol
Exact Mass323.09
IUPAC Name2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C15H12F3N3O2/c1-9-20-12-6-7-19-13(12)14(22)21(9)10-2-4-11(5-3-10)23-8-15(16,17)18/h2-7,19H,8H2,1H3
InChIKeyGQXOYWVNPHDQQG-UHFFFAOYSA-N
XLogP2.96
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-7-phenoxy-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135480573
2-(4-methoxyphenyl)-5-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 135911557
5-ethyl-2-(4-methoxyphenyl)-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 135911558
N-(4-methoxyphenyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide
CID 91908722
2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 57393398
1-methyl-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]pyrrole-2-carboxamide
CID 71937354
N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 71993666
N-(4-Ethoxyphenyl)-2-(2-methyl-10-oxo-5,7,8,10-tetrahydropyrido[1,2-A]pyrrolo[3,2-D]pyrimidin-1(6H)-YL)acetamide
CID 91908655
N-(4-Methoxyphenyl)-2-(2-methyl-10-oxo-5,7,8,10-tetrahydropyrido[1,2-A]pyrrolo[3,2-D]pyrimidin-1(6H)-YL)acetamide
CID 91908664
N-(4-ethoxyphenyl)-2-{5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),5,8-trien-4-yl}acetamide
CID 91908627
N-(4-ethoxyphenyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide
CID 91908702
N-(4-Ethoxyphenyl)-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-A]pyrazine-3-carboxamide
CID 91909088

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 90728020) is 2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is Cc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is GQXOYWVNPHDQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2/c1-9-20-12-6-7-19-13(12)14(22)21(9)10-2-4-11(5-3-10)23-8-15(16,17)18/h2-7,19H,8H2,1H3.
What are the key properties of 2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 323.27 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 90728020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).