4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide

C23H23N5O5S — CID 175160076

IUPAC4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide
SMILESCC1(NC(=O)c2cccc(Nc3ccc(C(=O)Nc4nccc(=O)[nH]4)cc3S(C)(=O)=O)c2)CC1
InChIInChI=1S/C23H23N5O5S/c1-23(9-10-23)28-21(31)14-4-3-5-16(12-14)25-17-7-6-15(13-18(17)34(2,32)33)20(30)27-22-24-11-8-19(29)26-22/h3-8,11-13,25H,9-10H2,1-2H3,(H,28,31)(H2,24,26,27,29,30)
InChIKeyOJZDFMCDTXBRGH-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.45
Rot. Bonds7

About 4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide

4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide (PubChem CID 175160076) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is 4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide
PubChem CID175160076
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Name4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide
SMILESCC1(NC(=O)c2cccc(Nc3ccc(C(=O)Nc4nccc(=O)[nH]4)cc3S(C)(=O)=O)c2)CC1
InChIInChI=1S/C23H23N5O5S/c1-23(9-10-23)28-21(31)14-4-3-5-16(12-14)25-17-7-6-15(13-18(17)34(2,32)33)20(30)27-22-24-11-8-19(29)26-22/h3-8,11-13,25H,9-10H2,1-2H3,(H,28,31)(H2,24,26,27,29,30)
InChIKeyOJZDFMCDTXBRGH-UHFFFAOYSA-N
XLogP2.45
TPSA150.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide?
The IUPAC name of 4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide (CID 175160076) is 4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide.
What is the SMILES notation for 4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide?
The canonical SMILES for 4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide is CC1(NC(=O)c2cccc(Nc3ccc(C(=O)Nc4nccc(=O)[nH]4)cc3S(C)(=O)=O)c2)CC1.
What is the InChIKey of 4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide?
The InChIKey is OJZDFMCDTXBRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S/c1-23(9-10-23)28-21(31)14-4-3-5-16(12-14)25-17-7-6-15(13-18(17)34(2,32)33)20(30)27-22-24-11-8-19(29)26-22/h3-8,11-13,25H,9-10H2,1-2H3,(H,28,31)(H2,24,26,27,29,30).
What are the key properties of 4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide?
4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide has a molecular weight of 481.53 g/mol, XLogP of 2.45, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide is sourced from PubChem (CID 175160076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).