7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one

C22H21F6N5O — CID 162554310

IUPAC7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one
SMILESCC1CC=C(C(F)(F)F)C(N2CCc3[nH]c(=O)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)=N1
InChIInChI=1S/C22H21F6N5O/c1-12-2-7-16(22(26,27)28)19(29-12)33-10-8-15-17(9-11-33)31-20(34)32-18(15)30-14-5-3-13(4-6-14)21(23,24)25/h3-7,12H,2,8-11H2,1H3,(H2,30,31,32,34)
InChIKeyHXMKNHRXVFOEPL-UHFFFAOYSA-N
MW485.43 g/mol
LogP4.61
Rot. Bonds2

About 7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one

7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one (PubChem CID 162554310) has the molecular formula C22H21F6N5O and a molecular weight of 485.43 g/mol. Its IUPAC name is 7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one.

Molecular Properties

Compound Name7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one
PubChem CID162554310
Molecular FormulaC22H21F6N5O
Molecular Weight485.43 g/mol
Exact Mass485.17
IUPAC Name7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one
SMILESCC1CC=C(C(F)(F)F)C(N2CCc3[nH]c(=O)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)=N1
InChIInChI=1S/C22H21F6N5O/c1-12-2-7-16(22(26,27)28)19(29-12)33-10-8-15-17(9-11-33)31-20(34)32-18(15)30-14-5-3-13(4-6-14)21(23,24)25/h3-7,12H,2,8-11H2,1H3,(H2,30,31,32,34)
InChIKeyHXMKNHRXVFOEPL-UHFFFAOYSA-N
XLogP4.61
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one?
The IUPAC name of 7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one (CID 162554310) is 7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one.
What is the SMILES notation for 7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one?
The canonical SMILES for 7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one is CC1CC=C(C(F)(F)F)C(N2CCc3[nH]c(=O)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)=N1.
What is the InChIKey of 7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one?
The InChIKey is HXMKNHRXVFOEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N5O/c1-12-2-7-16(22(26,27)28)19(29-12)33-10-8-15-17(9-11-33)31-20(34)32-18(15)30-14-5-3-13(4-6-14)21(23,24)25/h3-7,12H,2,8-11H2,1H3,(H2,30,31,32,34).
What are the key properties of 7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one?
7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one has a molecular weight of 485.43 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one is sourced from PubChem (CID 162554310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).