2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide

C23H24N6O4S — CID 24623325

IUPAC2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
SMILESCc1cccc(NC(=O)NC(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c1C
InChIInChI=1S/C23H24N6O4S/c1-11-4-3-5-15(12(11)2)24-22(32)25-16(30)10-34-21-17-19(26-18(27-21)13-6-7-13)29(14-8-9-14)23(33)28-20(17)31/h3-5,13-14H,6-10H2,1-2H3,(H,28,31,33)(H2,24,25,30,32)
InChIKeyPWHURBSTCYIKJV-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.75
Rot. Bonds6

About 2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide

2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide (PubChem CID 24623325) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
PubChem CID24623325
Molecular FormulaC23H24N6O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC Name2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
SMILESCc1cccc(NC(=O)NC(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c1C
InChIInChI=1S/C23H24N6O4S/c1-11-4-3-5-15(12(11)2)24-22(32)25-16(30)10-34-21-17-19(26-18(27-21)13-6-7-13)29(14-8-9-14)23(33)28-20(17)31/h3-5,13-14H,6-10H2,1-2H3,(H,28,31,33)(H2,24,25,30,32)
InChIKeyPWHURBSTCYIKJV-UHFFFAOYSA-N
XLogP2.75
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide?
The IUPAC name of 2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide (CID 24623325) is 2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide?
The canonical SMILES for 2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide is Cc1cccc(NC(=O)NC(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c1C.
What is the InChIKey of 2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide?
The InChIKey is PWHURBSTCYIKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-11-4-3-5-15(12(11)2)24-22(32)25-16(30)10-34-21-17-19(26-18(27-21)13-6-7-13)29(14-8-9-14)23(33)28-20(17)31/h3-5,13-14H,6-10H2,1-2H3,(H,28,31,33)(H2,24,25,30,32).
What are the key properties of 2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide?
2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide has a molecular weight of 480.55 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide is sourced from PubChem (CID 24623325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).