tert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate

C20H22N4O5S — CID 86732012

IUPACtert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate
SMILESCc1cc(=O)n(-c2cccc(NC(=O)OC(C)(C)C)c2)c2nc(S(C)(=O)=O)ncc12
InChIInChI=1S/C20H22N4O5S/c1-12-9-16(25)24(17-15(12)11-21-18(23-17)30(5,27)28)14-8-6-7-13(10-14)22-19(26)29-20(2,3)4/h6-11H,1-5H3,(H,22,26)
InChIKeyKBZRQTWBXRYARA-UHFFFAOYSA-N
MW430.49 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate

tert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate (PubChem CID 86732012) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is tert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate
PubChem CID86732012
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Nametert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate
SMILESCc1cc(=O)n(-c2cccc(NC(=O)OC(C)(C)C)c2)c2nc(S(C)(=O)=O)ncc12
InChIInChI=1S/C20H22N4O5S/c1-12-9-16(25)24(17-15(12)11-21-18(23-17)30(5,27)28)14-8-6-7-13(10-14)22-19(26)29-20(2,3)4/h6-11H,1-5H3,(H,22,26)
InChIKeyKBZRQTWBXRYARA-UHFFFAOYSA-N
XLogP2.84
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate
CID 90382991
tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177309576
tert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate
CID 150214070
tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane
CID 165065582
buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide
CID 144693076
tert-butyl N-[3-[2-(2,4-dihydroxy-5-methylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]carbamate
CID 178120469
tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate
CID 86691212
tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate
CID 123667225
tert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate
CID 59376722
tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate
CID 177240925
tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate
CID 113083018
tert-butyl N-[1-[(4-methyl-2-methylsulfonylpyrimidin-5-yl)methyl]pyrazol-4-yl]carbamate
CID 162520246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate (CID 86732012) is tert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate is Cc1cc(=O)n(-c2cccc(NC(=O)OC(C)(C)C)c2)c2nc(S(C)(=O)=O)ncc12.
What is the InChIKey of tert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate?
The InChIKey is KBZRQTWBXRYARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-12-9-16(25)24(17-15(12)11-21-18(23-17)30(5,27)28)14-8-6-7-13(10-14)22-19(26)29-20(2,3)4/h6-11H,1-5H3,(H,22,26).
What are the key properties of tert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate?
tert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate has a molecular weight of 430.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate is sourced from PubChem (CID 86732012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).