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

C25H23F3N6O2 — CID 11156201

IUPACN-[3-[7-(cyclopropylamino)-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(NC3CC3)nc2N(C)C1=O
InChIInChI=1S/C25H23F3N6O2/c1-14-6-7-19(30-22(35)15-4-3-5-17(10-15)25(26,27)28)11-20(14)34-13-16-12-29-23(31-18-8-9-18)32-21(16)33(2)24(34)36/h3-7,10-12,18H,8-9,13H2,1-2H3,(H,30,35)(H,29,31,32)
InChIKeyNEIVLVMGHRRCDM-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.21
Rot. Bonds5

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

N-[3-[7-(cyclopropylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11156201) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[3-[7-(cyclopropylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-(cyclopropylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID11156201
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC NameN-[3-[7-(cyclopropylamino)-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(NC3CC3)nc2N(C)C1=O
InChIInChI=1S/C25H23F3N6O2/c1-14-6-7-19(30-22(35)15-4-3-5-17(10-15)25(26,27)28)11-20(14)34-13-16-12-29-23(31-18-8-9-18)32-21(16)33(2)24(34)36/h3-7,10-12,18H,8-9,13H2,1-2H3,(H,30,35)(H,29,31,32)
InChIKeyNEIVLVMGHRRCDM-UHFFFAOYSA-N
XLogP5.21
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(cyclopropylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-(cyclopropylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 11156201) is N-[3-[7-(cyclopropylamino)-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-(cyclopropylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-(cyclopropylamino)-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(NC3CC3)nc2N(C)C1=O.
What is the InChIKey of N-[3-[7-(cyclopropylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NEIVLVMGHRRCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-14-6-7-19(30-22(35)15-4-3-5-17(10-15)25(26,27)28)11-20(14)34-13-16-12-29-23(31-18-8-9-18)32-21(16)33(2)24(34)36/h3-7,10-12,18H,8-9,13H2,1-2H3,(H,30,35)(H,29,31,32).
What are the key properties of N-[3-[7-(cyclopropylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-(cyclopropylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 496.49 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(cyclopropylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11156201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).