3-[8-(2,6-difluorophenyl)-7-oxo-2-(propylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid

C23H21F2N5O3 — CID 143302675

IUPAC3-[8-(2,6-difluorophenyl)-7-oxo-2-(propylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
SMILESCCCNc1nc(-c2cc(C(=O)O)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C23H21F2N5O3/c1-3-9-26-22-28-18(14-10-13(21(31)32)8-7-12(14)2)15-11-27-23(33)30(20(15)29-22)19-16(24)5-4-6-17(19)25/h4-8,10H,3,9,11H2,1-2H3,(H,27,33)(H,31,32)(H,26,28,29)
InChIKeySOCYRRAOXXZOOX-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.61
Rot. Bonds6

About 3-[8-(2,6-difluorophenyl)-7-oxo-2-(propylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid

3-[8-(2,6-difluorophenyl)-7-oxo-2-(propylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid (PubChem CID 143302675) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-7-oxo-2-(propylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-7-oxo-2-(propylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
PubChem CID143302675
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name3-[8-(2,6-difluorophenyl)-7-oxo-2-(propylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
SMILESCCCNc1nc(-c2cc(C(=O)O)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C23H21F2N5O3/c1-3-9-26-22-28-18(14-10-13(21(31)32)8-7-12(14)2)15-11-27-23(33)30(20(15)29-22)19-16(24)5-4-6-17(19)25/h4-8,10H,3,9,11H2,1-2H3,(H,27,33)(H,31,32)(H,26,28,29)
InChIKeySOCYRRAOXXZOOX-UHFFFAOYSA-N
XLogP4.61
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-7-oxo-2-(propylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-7-oxo-2-(propylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid (CID 143302675) is 3-[8-(2,6-difluorophenyl)-7-oxo-2-(propylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-7-oxo-2-(propylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-7-oxo-2-(propylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid is CCCNc1nc(-c2cc(C(=O)O)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-7-oxo-2-(propylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?
The InChIKey is SOCYRRAOXXZOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-3-9-26-22-28-18(14-10-13(21(31)32)8-7-12(14)2)15-11-27-23(33)30(20(15)29-22)19-16(24)5-4-6-17(19)25/h4-8,10H,3,9,11H2,1-2H3,(H,27,33)(H,31,32)(H,26,28,29).
What are the key properties of 3-[8-(2,6-difluorophenyl)-7-oxo-2-(propylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?
3-[8-(2,6-difluorophenyl)-7-oxo-2-(propylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid has a molecular weight of 453.45 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-7-oxo-2-(propylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid is sourced from PubChem (CID 143302675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).