1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

C14H13F3N4O3 — CID 74925714

IUPAC1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCN1C(=O)NC(=O)C2C(c3ccc(C(F)(F)F)cc3)NC(=O)NC21
InChIInChI=1S/C14H13F3N4O3/c1-21-10-8(11(22)20-13(21)24)9(18-12(23)19-10)6-2-4-7(5-3-6)14(15,16)17/h2-5,8-10H,1H3,(H2,18,19,23)(H,20,22,24)
InChIKeyRABLRKFWLGQZCF-UHFFFAOYSA-N
MW342.28 g/mol
LogP1.18
Rot. Bonds1

About 1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 74925714) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID74925714
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCN1C(=O)NC(=O)C2C(c3ccc(C(F)(F)F)cc3)NC(=O)NC21
InChIInChI=1S/C14H13F3N4O3/c1-21-10-8(11(22)20-13(21)24)9(18-12(23)19-10)6-2-4-7(5-3-6)14(15,16)17/h2-5,8-10H,1H3,(H2,18,19,23)(H,20,22,24)
InChIKeyRABLRKFWLGQZCF-UHFFFAOYSA-N
XLogP1.18
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925703
5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925713
5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 140521253
4-methyl-3-[4-(trifluoromethyl)phenyl]oxazetidine
CID 91215851
methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 2126819
(5S)-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 69224006
3-methyl-2-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 115282010
1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925790
(4R,5S,6R)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 40807304
5-amino-6-[4-(trifluoromethyl)phenyl]piperidin-2-one
CID 22106511
5,5-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 175307189
3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 3540131

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 74925714) is 1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is CN1C(=O)NC(=O)C2C(c3ccc(C(F)(F)F)cc3)NC(=O)NC21.
What is the InChIKey of 1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is RABLRKFWLGQZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-21-10-8(11(22)20-13(21)24)9(18-12(23)19-10)6-2-4-7(5-3-6)14(15,16)17/h2-5,8-10H,1H3,(H2,18,19,23)(H,20,22,24).
What are the key properties of 1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 342.28 g/mol, XLogP of 1.18, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 74925714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).