N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine

C18H22F3N5 — CID 155688211

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine
SMILESCc1nc2c(c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)n1)CNCCC2
InChIInChI=1S/C18H22F3N5/c1-10(12-6-13(18(19,20)21)8-14(22)7-12)24-17-15-9-23-5-3-4-16(15)25-11(2)26-17/h6-8,10,23H,3-5,9,22H2,1-2H3,(H,24,25,26)/t10-/m1/s1
InChIKeyKSPQXFZKLLVMSD-SNVBAGLBSA-N
MW365.40 g/mol
LogP3.59
Rot. Bonds3

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine (PubChem CID 155688211) has the molecular formula C18H22F3N5 and a molecular weight of 365.40 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine
PubChem CID155688211
Molecular FormulaC18H22F3N5
Molecular Weight365.40 g/mol
Exact Mass365.18
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine
SMILESCc1nc2c(c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)n1)CNCCC2
InChIInChI=1S/C18H22F3N5/c1-10(12-6-13(18(19,20)21)8-14(22)7-12)24-17-15-9-23-5-3-4-16(15)25-11(2)26-17/h6-8,10,23H,3-5,9,22H2,1-2H3,(H,24,25,26)/t10-/m1/s1
InChIKeyKSPQXFZKLLVMSD-SNVBAGLBSA-N
XLogP3.59
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
N2,N4-dibenzyl-6-methyl-pyrimidine-2,4-diamine
CID 697225
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
N~2~-benzyl-N~4~-(3-fluorophenyl)-6-methyl-2,4-pyrimidinediamine
CID 697239
N~2~-benzyl-6-methyl-N~4~-(4-methylphenyl)-2,4-pyrimidinediamine
CID 721060
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
4-(3-Piperidin-1-Ylpropyl)-6-[3-(Trifluoromethyl)phenyl]pyrimidine-2-Carbonitrile
CID 11516307
3,6-dimethyl-4-N-(pentan-3-yl)-2-N-(2,4,6-trimethylphenyl)pyridine-2,4-diamine
CID 21912204
N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)ethyl)-5-(Trifluoromethyl)phenyl)-N1,N2-Dimethylethane-1,2-Diamine
CID 91819607
6-(2-{3-Fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine
CID 130449136
5-(4-((3,5-Difluorobenzyl)amino)phenyl)-6-ethylpyrimidine-2,4-diamine
CID 6914633

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine (CID 155688211) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine is Cc1nc2c(c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)n1)CNCCC2.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine?
The InChIKey is KSPQXFZKLLVMSD-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H22F3N5/c1-10(12-6-13(18(19,20)21)8-14(22)7-12)24-17-15-9-23-5-3-4-16(15)25-11(2)26-17/h6-8,10,23H,3-5,9,22H2,1-2H3,(H,24,25,26)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine has a molecular weight of 365.40 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine is sourced from PubChem (CID 155688211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).