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

C18H23ClF3N5 — CID 162532309

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine;hydrochloride
SMILESCc1nc2c(c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)n1)CNCCC2.Cl
InChIInChI=1S/C18H22F3N5.ClH/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);1H/t10-;/m1./s1
InChIKeyPXMHMYHLZPZACX-HNCPQSOCSA-N
MW401.86 g/mol
LogP4.02
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;hydrochloride

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine;hydrochloride (PubChem CID 162532309) has the molecular formula C18H23ClF3N5 and a molecular weight of 401.86 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;hydrochloride.

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;hydrochloride
PubChem CID162532309
Molecular FormulaC18H23ClF3N5
Molecular Weight401.86 g/mol
Exact Mass401.16
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;hydrochloride
SMILESCc1nc2c(c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)n1)CNCCC2.Cl
InChIInChI=1S/C18H22F3N5.ClH/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);1H/t10-;/m1./s1
InChIKeyPXMHMYHLZPZACX-HNCPQSOCSA-N
XLogP4.02
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.86
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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;hydrochloride?
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;hydrochloride (CID 162532309) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cc1nc2c(c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)n1)CNCCC2.Cl.
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;hydrochloride?
The InChIKey is PXMHMYHLZPZACX-HNCPQSOCSA-N. The full InChI is InChI=1S/C18H22F3N5.ClH/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);1H/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;hydrochloride?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine;hydrochloride has a molecular weight of 401.86 g/mol, XLogP of 4.02, 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;hydrochloride is sourced from PubChem (CID 162532309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).