tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C26H29FN4O3 — CID 143767824

IUPACtert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1ccc(CNn2c(-c3ccc(F)cc3)nc3c(c2=O)CCN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C26H29FN4O3/c1-17-5-7-18(8-6-17)15-28-31-23(19-9-11-20(27)12-10-19)29-22-16-30(14-13-21(22)24(31)32)25(33)34-26(2,3)4/h5-12,28H,13-16H2,1-4H3
InChIKeyUJNRZRZMPJLTTI-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 143767824) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID143767824
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Nametert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1ccc(CNn2c(-c3ccc(F)cc3)nc3c(c2=O)CCN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C26H29FN4O3/c1-17-5-7-18(8-6-17)15-28-31-23(19-9-11-20(27)12-10-19)29-22-16-30(14-13-21(22)24(31)32)25(33)34-26(2,3)4/h5-12,28H,13-16H2,1-4H3
InChIKeyUJNRZRZMPJLTTI-UHFFFAOYSA-N
XLogP4.39
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 53031321
4-[(4-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid
CID 134307085
3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 25196347
tert-butyl 2-tert-butyl-4-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66616460
tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 69158608
tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane
CID 144973678
tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214335
ethyl 2-(4-fluorophenyl)-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 53031360
ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 53031355
tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 172584035
tert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415342
ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 53031305

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 143767824) is tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1ccc(CNn2c(-c3ccc(F)cc3)nc3c(c2=O)CCN(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is UJNRZRZMPJLTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-17-5-7-18(8-6-17)15-28-31-23(19-9-11-20(27)12-10-19)29-22-16-30(14-13-21(22)24(31)32)25(33)34-26(2,3)4/h5-12,28H,13-16H2,1-4H3.
What are the key properties of tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 143767824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).