N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C15H16F3N5 — CID 95872985

IUPACN-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESFC(F)(F)[C@H](Nc1ncnc2c1CCNCC2)c1ccccn1
InChIInChI=1S/C15H16F3N5/c16-15(17,18)13(12-3-1-2-6-20-12)23-14-10-4-7-19-8-5-11(10)21-9-22-14/h1-3,6,9,13,19H,4-5,7-8H2,(H,21,22,23)/t13-/m1/s1
InChIKeySUCVEISXSVCFNB-CYBMUJFWSA-N
MW323.32 g/mol
LogP2.28
Rot. Bonds3

About N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 95872985) has the molecular formula C15H16F3N5 and a molecular weight of 323.32 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID95872985
Molecular FormulaC15H16F3N5
Molecular Weight323.32 g/mol
Exact Mass323.14
IUPAC NameN-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESFC(F)(F)[C@H](Nc1ncnc2c1CCNCC2)c1ccccn1
InChIInChI=1S/C15H16F3N5/c16-15(17,18)13(12-3-1-2-6-20-12)23-14-10-4-7-19-8-5-11(10)21-9-22-14/h1-3,6,9,13,19H,4-5,7-8H2,(H,21,22,23)/t13-/m1/s1
InChIKeySUCVEISXSVCFNB-CYBMUJFWSA-N
XLogP2.28
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 95861126
N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56886165
N-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56897580
(R)-pyridin-2-yl-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methanol
CID 95894050
1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol
CID 56900977
N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102184
4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
CID 171687034
2-[2,2,2-trifluoro-1-(sulfinoamino)ethyl]pyridine
CID 176830597
2,2,2-trifluoro-1-pyridin-2-ylethanamine
CID 25219911
N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56917544
6-(5-methyl-2-pyridinyl)-N-(1-pyridin-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 25033089
N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 70735195

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 95872985) is N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is FC(F)(F)[C@H](Nc1ncnc2c1CCNCC2)c1ccccn1.
What is the InChIKey of N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is SUCVEISXSVCFNB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16F3N5/c16-15(17,18)13(12-3-1-2-6-20-12)23-14-10-4-7-19-8-5-11(10)21-9-22-14/h1-3,6,9,13,19H,4-5,7-8H2,(H,21,22,23)/t13-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 323.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 95872985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).