2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C19H17F3N4OS — CID 135947045

IUPAC2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)12-3-1-11(2-4-12)16-6-5-13(28-16)9-26-8-7-15-14(10-26)17(27)25-18(23)24-15/h1-6H,7-10H2,(H3,23,24,25,27)
InChIKeyCIPCYAGQMMUEIA-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.66
Rot. Bonds3

About 2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135947045) has the molecular formula C19H17F3N4OS and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135947045
Molecular FormulaC19H17F3N4OS
Molecular Weight406.43 g/mol
Exact Mass406.11
IUPAC Name2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)12-3-1-11(2-4-12)16-6-5-13(28-16)9-26-8-7-15-14(10-26)17(27)25-18(23)24-15/h1-6H,7-10H2,(H3,23,24,25,27)
InChIKeyCIPCYAGQMMUEIA-UHFFFAOYSA-N
XLogP3.66
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946922
2-amino-6-[(5-thiophen-2-ylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861797
2-amino-6-[(5-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861180
2-(4-aminophenyl)-6-[(5-phenylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942895
2-pyrimidin-5-yl-6-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947031
6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947062
2-amino-6-[(4-tert-butylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920126
6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943267
6-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943258
6-[(5-phenylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942899
2-(4-aminophenyl)-6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947013
6-[(5-phenylthiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911338

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135947045) is 2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.
What is the InChIKey of 2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CIPCYAGQMMUEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS/c20-19(21,22)12-3-1-11(2-4-12)16-6-5-13(28-16)9-26-8-7-15-14(10-26)17(27)25-18(23)24-15/h1-6H,7-10H2,(H3,23,24,25,27).
What are the key properties of 2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 406.43 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135947045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).