2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one

C20H21F3N6O — CID 58494248

IUPAC2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESNC1CCCCC1Nc1nc(Nc2ccccc2C(F)(F)F)c2c(=O)[nH]ccc2n1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)11-5-1-3-7-13(11)26-17-16-15(9-10-25-18(16)30)28-19(29-17)27-14-8-4-2-6-12(14)24/h1,3,5,7,9-10,12,14H,2,4,6,8,24H2,(H,25,30)(H2,26,27,28,29)
InChIKeyVLGXRXNLZVPHLJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.76
Rot. Bonds4

About 2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one

2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 58494248) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID58494248
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESNC1CCCCC1Nc1nc(Nc2ccccc2C(F)(F)F)c2c(=O)[nH]ccc2n1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)11-5-1-3-7-13(11)26-17-16-15(9-10-25-18(16)30)28-19(29-17)27-14-8-4-2-6-12(14)24/h1,3,5,7,9-10,12,14H,2,4,6,8,24H2,(H,25,30)(H2,26,27,28,29)
InChIKeyVLGXRXNLZVPHLJ-UHFFFAOYSA-N
XLogP3.76
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 129159966
4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride
CID 159881008
7-[(2-aminocyclohexyl)amino]-5-[(7-methyl-1H-indol-4-yl)amino]-3H-pyrido[3,4-d]pyridazin-4-one
CID 123884979
4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 140570290
2-(4-aminopiperidin-1-yl)-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 52933853
2-(4-aminopiperidin-1-yl)-4-[3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride
CID 87224410
N-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 57096235
3-N-[(1S,2S)-2-aminocyclohexyl]-2-N-methylquinoxaline-2,3-diamine
CID 97164701
3-[(2-aminocyclopentyl)amino]-1H-pyrazin-2-one
CID 114570941
2-amino-N-[2-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 64817726
N-(2-aminocyclohexyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide
CID 59537672
2-[2-(trifluoromethyl)anilino]cycloheptan-1-ol
CID 60897087

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one (CID 58494248) is 2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one is NC1CCCCC1Nc1nc(Nc2ccccc2C(F)(F)F)c2c(=O)[nH]ccc2n1.
What is the InChIKey of 2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is VLGXRXNLZVPHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c21-20(22,23)11-5-1-3-7-13(11)26-17-16-15(9-10-25-18(16)30)28-19(29-17)27-14-8-4-2-6-12(14)24/h1,3,5,7,9-10,12,14H,2,4,6,8,24H2,(H,25,30)(H2,26,27,28,29).
What are the key properties of 2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 418.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminocyclohexyl)amino]-4-[2-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 58494248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).