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

C22H19F3N6O2 — CID 10062694

IUPACN-[3-(7-amino-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(N)nc2N(C)C1=O
InChIInChI=1S/C22H19F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-10H,11H2,1-2H3,(H,28,32)(H2,26,27,29)
InChIKeyZWVLMQTXUWMUII-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.21
Rot. Bonds3

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

N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 10062694) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID10062694
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC NameN-[3-(7-amino-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(N)nc2N(C)C1=O
InChIInChI=1S/C22H19F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-10H,11H2,1-2H3,(H,28,32)(H2,26,27,29)
InChIKeyZWVLMQTXUWMUII-UHFFFAOYSA-N
XLogP4.21
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 10062694) is N-[3-(7-amino-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-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(7-amino-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(N)nc2N(C)C1=O.
What is the InChIKey of N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZWVLMQTXUWMUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-10H,11H2,1-2H3,(H,28,32)(H2,26,27,29).
What are the key properties of N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 456.43 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10062694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).