5-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-3-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C20H23F3N6O2 — CID 155686868

IUPAC5-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-3-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1C(=O)N(C2CCOCC2)Cc2c(NCc3cc(N)cc(C(F)(F)F)c3)ncnc21
InChIInChI=1S/C20H23F3N6O2/c1-28-18-16(10-29(19(28)30)15-2-4-31-5-3-15)17(26-11-27-18)25-9-12-6-13(20(21,22)23)8-14(24)7-12/h6-8,11,15H,2-5,9-10,24H2,1H3,(H,25,26,27)
InChIKeyVGTOIWJTKMLIFA-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.24
Rot. Bonds4

About 5-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-3-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one

5-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-3-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 155686868) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 5-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-3-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name5-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-3-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID155686868
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name5-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-3-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1C(=O)N(C2CCOCC2)Cc2c(NCc3cc(N)cc(C(F)(F)F)c3)ncnc21
InChIInChI=1S/C20H23F3N6O2/c1-28-18-16(10-29(19(28)30)15-2-4-31-5-3-15)17(26-11-27-18)25-9-12-6-13(20(21,22)23)8-14(24)7-12/h6-8,11,15H,2-5,9-10,24H2,1H3,(H,25,26,27)
InChIKeyVGTOIWJTKMLIFA-UHFFFAOYSA-N
XLogP3.24
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 155568314
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3,5-bis(trifluoromethyl)anilino]piperidin-2-one
CID 87243862
US11168102, Example 1.
CID 156337335
US11168102, Example 12.
CID 156337358
US11168102, Example 19.
CID 156337373
US11168102, Example 13.
CID 156337562
US11168102, Example 15.
CID 156337670
(4R)-2,2-difluoro-66-(4-isopropylpiperazin-1-yl)-4-methyl-67,68-dihydro-10-oxa-5-aza-6(4,8)-pyrido[2,3-d]pyrimidina-1(4,1)-piperidina-3(1,3)-benzenacyclotetradecaphan-67-one
CID 169313196
(4R)-32,2,2-trifluoro-4-methyl-66-(4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl)-67,68-dihydro-5-aza-6(4,8)-pyrido[2,3-d]pyrimidina-1(4,1)-piperidina-3(1,3)-benzenacyclotridecaphan-67-one
CID 169313592
6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156353012
2-(3,5-dimethylanilino)-N-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 132455048
6-amino-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 171342303

Frequently Asked Questions

What is the IUPAC name of 5-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-3-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 5-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-3-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 155686868) is 5-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-3-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 5-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-3-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 5-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-3-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one is CN1C(=O)N(C2CCOCC2)Cc2c(NCc3cc(N)cc(C(F)(F)F)c3)ncnc21.
What is the InChIKey of 5-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-3-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is VGTOIWJTKMLIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-28-18-16(10-29(19(28)30)15-2-4-31-5-3-15)17(26-11-27-18)25-9-12-6-13(20(21,22)23)8-14(24)7-12/h6-8,11,15H,2-5,9-10,24H2,1H3,(H,25,26,27).
What are the key properties of 5-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-3-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
5-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-3-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 436.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-3-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 155686868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).