N-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C24H23F3N6O3 — CID 11191242

IUPACN-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NCCO)nc2N(C)C1=O
InChIInChI=1S/C24H23F3N6O3/c1-14-6-7-18(30-21(35)15-4-3-5-17(10-15)24(25,26)27)11-19(14)33-13-16-12-29-22(28-8-9-34)31-20(16)32(2)23(33)36/h3-7,10-12,34H,8-9,13H2,1-2H3,(H,30,35)(H,28,29,31)
InChIKeyAQVOAZGKJLFRRO-UHFFFAOYSA-N
MW500.48 g/mol
LogP4.04
Rot. Bonds6

About N-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11191242) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is N-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID11191242
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC NameN-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NCCO)nc2N(C)C1=O
InChIInChI=1S/C24H23F3N6O3/c1-14-6-7-18(30-21(35)15-4-3-5-17(10-15)24(25,26)27)11-19(14)33-13-16-12-29-22(28-8-9-34)31-20(16)32(2)23(33)36/h3-7,10-12,34H,8-9,13H2,1-2H3,(H,30,35)(H,28,29,31)
InChIKeyAQVOAZGKJLFRRO-UHFFFAOYSA-N
XLogP4.04
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 11191242) is N-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NCCO)nc2N(C)C1=O.
What is the InChIKey of N-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is AQVOAZGKJLFRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-14-6-7-18(30-21(35)15-4-3-5-17(10-15)24(25,26)27)11-19(14)33-13-16-12-29-22(28-8-9-34)31-20(16)32(2)23(33)36/h3-7,10-12,34H,8-9,13H2,1-2H3,(H,30,35)(H,28,29,31).
What are the key properties of N-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 500.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11191242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).