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

C26H28FN3O3S — CID 59415117

IUPACtert-butyl 3-[(4-fluorophenyl)-phenylmethyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(F)cc1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H28FN3O3S/c1-26(2,3)33-25(32)29-15-14-20-21(16-29)28-24(34-4)30(23(20)31)22(17-8-6-5-7-9-17)18-10-12-19(27)13-11-18/h5-13,22H,14-16H2,1-4H3
InChIKeyIIJRVOBKXJBVPK-UHFFFAOYSA-N
MW481.59 g/mol
LogP5.04
Rot. Bonds4

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

tert-butyl 3-[(4-fluorophenyl)-phenylmethyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59415117) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is tert-butyl 3-[(4-fluorophenyl)-phenylmethyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-fluorophenyl)-phenylmethyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59415117
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Nametert-butyl 3-[(4-fluorophenyl)-phenylmethyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(F)cc1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H28FN3O3S/c1-26(2,3)33-25(32)29-15-14-20-21(16-29)28-24(34-4)30(23(20)31)22(17-8-6-5-7-9-17)18-10-12-19(27)13-11-18/h5-13,22H,14-16H2,1-4H3
InChIKeyIIJRVOBKXJBVPK-UHFFFAOYSA-N
XLogP5.04
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-fluorophenyl)-phenylmethyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 3-[(4-fluorophenyl)-phenylmethyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59415117) is tert-butyl 3-[(4-fluorophenyl)-phenylmethyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-fluorophenyl)-phenylmethyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-fluorophenyl)-phenylmethyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CSc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(F)cc1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-[(4-fluorophenyl)-phenylmethyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is IIJRVOBKXJBVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-26(2,3)33-25(32)29-15-14-20-21(16-29)28-24(34-4)30(23(20)31)22(17-8-6-5-7-9-17)18-10-12-19(27)13-11-18/h5-13,22H,14-16H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-fluorophenyl)-phenylmethyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 3-[(4-fluorophenyl)-phenylmethyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 481.59 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-fluorophenyl)-phenylmethyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59415117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).