3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid

C19H23N3O4S — CID 138037823

IUPAC3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)N1CCc2nc(C(C)(C)C)ncc2C1
InChIInChI=1S/C19H23N3O4S/c1-12-14(17(23)24)6-5-7-16(12)27(25,26)22-9-8-15-13(11-22)10-20-18(21-15)19(2,3)4/h5-7,10H,8-9,11H2,1-4H3,(H,23,24)
InChIKeyQNPUBEISJOXWNQ-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.53
Rot. Bonds3

About 3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid

3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid (PubChem CID 138037823) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid
PubChem CID138037823
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)N1CCc2nc(C(C)(C)C)ncc2C1
InChIInChI=1S/C19H23N3O4S/c1-12-14(17(23)24)6-5-7-16(12)27(25,26)22-9-8-15-13(11-22)10-20-18(21-15)19(2,3)4/h5-7,10H,8-9,11H2,1-4H3,(H,23,24)
InChIKeyQNPUBEISJOXWNQ-UHFFFAOYSA-N
XLogP2.53
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid?
The IUPAC name of 3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid (CID 138037823) is 3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)N1CCc2nc(C(C)(C)C)ncc2C1.
What is the InChIKey of 3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid?
The InChIKey is QNPUBEISJOXWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-12-14(17(23)24)6-5-7-16(12)27(25,26)22-9-8-15-13(11-22)10-20-18(21-15)19(2,3)4/h5-7,10H,8-9,11H2,1-4H3,(H,23,24).
What are the key properties of 3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid?
3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid has a molecular weight of 389.48 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid is sourced from PubChem (CID 138037823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).