2-[(2-methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide

C23H21F3N4O3 — CID 135956328

IUPAC2-[(2-methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccccc1Cc1nc2c(c(=O)[nH]1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C23H21F3N4O3/c1-33-19-5-3-2-4-14(19)12-20-28-18-10-11-30(13-17(18)21(31)29-20)22(32)27-16-8-6-15(7-9-16)23(24,25)26/h2-9H,10-13H2,1H3,(H,27,32)(H,28,29,31)
InChIKeySXUPRXSETCDYKN-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.98
Rot. Bonds4

About 2-[(2-methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide

2-[(2-methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 135956328) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID135956328
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name2-[(2-methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccccc1Cc1nc2c(c(=O)[nH]1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C23H21F3N4O3/c1-33-19-5-3-2-4-14(19)12-20-28-18-10-11-30(13-17(18)21(31)29-20)22(32)27-16-8-6-15(7-9-16)23(24,25)26/h2-9H,10-13H2,1H3,(H,27,32)(H,28,29,31)
InChIKeySXUPRXSETCDYKN-UHFFFAOYSA-N
XLogP3.98
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide (CID 135956328) is 2-[(2-methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide is COc1ccccc1Cc1nc2c(c(=O)[nH]1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is SXUPRXSETCDYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-33-19-5-3-2-4-14(19)12-20-28-18-10-11-30(13-17(18)21(31)29-20)22(32)27-16-8-6-15(7-9-16)23(24,25)26/h2-9H,10-13H2,1H3,(H,27,32)(H,28,29,31).
What are the key properties of 2-[(2-methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide?
2-[(2-methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 135956328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).