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

C27H31N3O5S — CID 59415322

IUPACtert-butyl 2-methyl-3-[(4-methylsulfonylphenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(S(C)(=O)=O)cc1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H31N3O5S/c1-18-28-23-17-29(26(32)35-27(2,3)4)16-15-22(23)25(31)30(18)24(19-9-7-6-8-10-19)20-11-13-21(14-12-20)36(5,33)34/h6-14,24H,15-17H2,1-5H3
InChIKeyMHIRMGGLLPZQHM-UHFFFAOYSA-N
MW509.63 g/mol
LogP3.89
Rot. Bonds4

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

tert-butyl 2-methyl-3-[(4-methylsulfonylphenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59415322) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-[(4-methylsulfonylphenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-[(4-methylsulfonylphenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59415322
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Nametert-butyl 2-methyl-3-[(4-methylsulfonylphenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(S(C)(=O)=O)cc1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H31N3O5S/c1-18-28-23-17-29(26(32)35-27(2,3)4)16-15-22(23)25(31)30(18)24(19-9-7-6-8-10-19)20-11-13-21(14-12-20)36(5,33)34/h6-14,24H,15-17H2,1-5H3
InChIKeyMHIRMGGLLPZQHM-UHFFFAOYSA-N
XLogP3.89
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-[(4-methylsulfonylphenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-methyl-3-[(4-methylsulfonylphenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59415322) is tert-butyl 2-methyl-3-[(4-methylsulfonylphenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-3-[(4-methylsulfonylphenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-3-[(4-methylsulfonylphenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(S(C)(=O)=O)cc1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-methyl-3-[(4-methylsulfonylphenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is MHIRMGGLLPZQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-18-28-23-17-29(26(32)35-27(2,3)4)16-15-22(23)25(31)30(18)24(19-9-7-6-8-10-19)20-11-13-21(14-12-20)36(5,33)34/h6-14,24H,15-17H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-3-[(4-methylsulfonylphenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-methyl-3-[(4-methylsulfonylphenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 509.63 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-[(4-methylsulfonylphenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59415322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).