N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C24H22F3N7 — CID 19744204

IUPACN-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESFC(F)(F)c1nc2c(c(NCc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n1)CCCCC2
InChIInChI=1S/C24H22F3N7/c25-24(26,27)23-29-20-9-3-1-2-8-19(20)21(30-23)28-14-15-10-12-16(13-11-15)17-6-4-5-7-18(17)22-31-33-34-32-22/h4-7,10-13H,1-3,8-9,14H2,(H,28,29,30)(H,31,32,33,34)
InChIKeyRVUMDJPUUQHOCD-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.22
Rot. Bonds5

About N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 19744204) has the molecular formula C24H22F3N7 and a molecular weight of 465.48 g/mol. Its IUPAC name is N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID19744204
Molecular FormulaC24H22F3N7
Molecular Weight465.48 g/mol
Exact Mass465.19
IUPAC NameN-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESFC(F)(F)c1nc2c(c(NCc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n1)CCCCC2
InChIInChI=1S/C24H22F3N7/c25-24(26,27)23-29-20-9-3-1-2-8-19(20)21(30-23)28-14-15-10-12-16(13-11-15)17-6-4-5-7-18(17)22-31-33-34-32-22/h4-7,10-13H,1-3,8-9,14H2,(H,28,29,30)(H,31,32,33,34)
InChIKeyRVUMDJPUUQHOCD-UHFFFAOYSA-N
XLogP5.22
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-Butyl-4,6-Dimethyl-N-{[2'-(2h-Tetrazol-5-Yl)biphenyl-4-Yl]methyl}pyrimidin-2-Amine
CID 15658026
2-benzyl-4-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 16062911
5-(Aminomethyl)-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 10125952
5-Methyl-7-propyl-8-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2-trifluoromethyl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 10005278
N,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
CID 10388491
2,4-dimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine
CID 10430919
2,4-Dimethyl-8-[[2'-(1H-tetrazol-5-yl)[1,1-biphenyl]-4-yl]methyl]-7H-pyrido[2,3-d]pyrimidin-7-one
CID 10621481
N-butyl-2,6-dimethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine
CID 15658029
5-methyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51349278
5-(Aminomethyl)-2-phenyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 10125953
(2-Ethyl-quinazolin-4-yl)-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amine
CID 15294417
N-phenyl-4-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine
CID 44453758

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 19744204) is N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is FC(F)(F)c1nc2c(c(NCc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n1)CCCCC2.
What is the InChIKey of N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is RVUMDJPUUQHOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7/c25-24(26,27)23-29-20-9-3-1-2-8-19(20)21(30-23)28-14-15-10-12-16(13-11-15)17-6-4-5-7-18(17)22-31-33-34-32-22/h4-7,10-13H,1-3,8-9,14H2,(H,28,29,30)(H,31,32,33,34).
What are the key properties of N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 465.48 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 19744204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).