4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine

C25H31F3N6 — CID 152770746

IUPAC4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine
SMILESC/N=C1\NC2=C(CCN(c3ncccc3C(F)(F)F)CC2)C(N)(c2ccc(C(C)(C)C)cc2)N1
InChIInChI=1S/C25H31F3N6/c1-23(2,3)16-7-9-17(10-8-16)24(29)18-11-14-34(15-12-20(18)32-22(30-4)33-24)21-19(25(26,27)28)6-5-13-31-21/h5-10,13H,11-12,14-15,29H2,1-4H3,(H2,30,32,33)
InChIKeyDFIMZKDKPRPLBD-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.24
Rot. Bonds2

About 4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine

4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 152770746) has the molecular formula C25H31F3N6 and a molecular weight of 472.56 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine
PubChem CID152770746
Molecular FormulaC25H31F3N6
Molecular Weight472.56 g/mol
Exact Mass472.26
IUPAC Name4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine
SMILESC/N=C1\NC2=C(CCN(c3ncccc3C(F)(F)F)CC2)C(N)(c2ccc(C(C)(C)C)cc2)N1
InChIInChI=1S/C25H31F3N6/c1-23(2,3)16-7-9-17(10-8-16)24(29)18-11-14-34(15-12-20(18)32-22(30-4)33-24)21-19(25(26,27)28)6-5-13-31-21/h5-10,13H,11-12,14-15,29H2,1-4H3,(H2,30,32,33)
InChIKeyDFIMZKDKPRPLBD-UHFFFAOYSA-N
XLogP4.24
TPSA78.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine
CID 90936097
2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine
CID 151462370
(3S)-3-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 68719907
4-(4-tert-butylphenoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 11247378
4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine
CID 172763562
N-(4-tert-butylphenyl)-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine
CID 69006773
2-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 2781743
4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol
CID 107407458
(3aR,6aS)-5-[3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042570
2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine
CID 90108631
5-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 87632736
[(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone
CID 15987211

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine (CID 152770746) is 4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine is C/N=C1\NC2=C(CCN(c3ncccc3C(F)(F)F)CC2)C(N)(c2ccc(C(C)(C)C)cc2)N1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is DFIMZKDKPRPLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6/c1-23(2,3)16-7-9-17(10-8-16)24(29)18-11-14-34(15-12-20(18)32-22(30-4)33-24)21-19(25(26,27)28)6-5-13-31-21/h5-10,13H,11-12,14-15,29H2,1-4H3,(H2,30,32,33).
What are the key properties of 4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine?
4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 472.56 g/mol, XLogP of 4.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 152770746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).