N-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C22H24F3N5 — CID 162598822

IUPACN-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCC1=CC(Nc2nc(-c3ccccc3C(F)(F)F)nc3c2CCNCC3)=C(C)CN1
InChIInChI=1S/C22H24F3N5/c1-13-12-27-14(2)11-19(13)29-21-16-7-9-26-10-8-18(16)28-20(30-21)15-5-3-4-6-17(15)22(23,24)25/h3-6,11,26-27H,7-10,12H2,1-2H3,(H,28,29,30)
InChIKeySOSVVPPPPNSMAF-UHFFFAOYSA-N
MW415.46 g/mol
LogP4.04
Rot. Bonds3

About N-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 162598822) has the molecular formula C22H24F3N5 and a molecular weight of 415.46 g/mol. Its IUPAC name is N-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID162598822
Molecular FormulaC22H24F3N5
Molecular Weight415.46 g/mol
Exact Mass415.20
IUPAC NameN-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCC1=CC(Nc2nc(-c3ccccc3C(F)(F)F)nc3c2CCNCC3)=C(C)CN1
InChIInChI=1S/C22H24F3N5/c1-13-12-27-14(2)11-19(13)29-21-16-7-9-26-10-8-18(16)28-20(30-21)15-5-3-4-6-17(15)22(23,24)25/h3-6,11,26-27H,7-10,12H2,1-2H3,(H,28,29,30)
InChIKeySOSVVPPPPNSMAF-UHFFFAOYSA-N
XLogP4.04
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 20626456
7-fluoro-N-[2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indazol-3-amine
CID 10126939
2-(2-methylphenyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737929
6,8-difluoro-N-[2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1,2-dihydroquinazolin-4-amine
CID 162548999
N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane
CID 158343171
N-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 142128188
6-benzyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 10139778
5-iodo-N,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 66295542
2-(2-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 158599291
N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162548998
2-(2-bromophenyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737900
2-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 59085501

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 162598822) is N-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CC1=CC(Nc2nc(-c3ccccc3C(F)(F)F)nc3c2CCNCC3)=C(C)CN1.
What is the InChIKey of N-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is SOSVVPPPPNSMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5/c1-13-12-27-14(2)11-19(13)29-21-16-7-9-26-10-8-18(16)28-20(30-21)15-5-3-4-6-17(15)22(23,24)25/h3-6,11,26-27H,7-10,12H2,1-2H3,(H,28,29,30).
What are the key properties of N-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 415.46 g/mol, XLogP of 4.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dimethyl-1,2-dihydropyridin-4-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 162598822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).