N-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C19H20N4O — CID 95861126

IUPACN-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1ccc([C@@H](Nc2ncnc3c2CCNCC3)c2ccco2)cc1
InChIInChI=1S/C19H20N4O/c1-2-5-14(6-3-1)18(17-7-4-12-24-17)23-19-15-8-10-20-11-9-16(15)21-13-22-19/h1-7,12-13,18,20H,8-11H2,(H,21,22,23)/t18-/m1/s1
InChIKeyGPKULYRLSIOXGO-GOSISDBHSA-N
MW320.40 g/mol
LogP2.96
Rot. Bonds4

About N-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 95861126) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is N-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID95861126
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC NameN-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1ccc([C@@H](Nc2ncnc3c2CCNCC3)c2ccco2)cc1
InChIInChI=1S/C19H20N4O/c1-2-5-14(6-3-1)18(17-7-4-12-24-17)23-19-15-8-10-20-11-9-16(15)21-13-22-19/h1-7,12-13,18,20H,8-11H2,(H,21,22,23)/t18-/m1/s1
InChIKeyGPKULYRLSIOXGO-GOSISDBHSA-N
XLogP2.96
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol
CID 56900977
N-[(S)-furan-2-yl(phenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 9450827
N-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56897580
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
4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56892633
N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102186
N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102184
2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-2-thiophen-2-ylacetic acid
CID 115284540
N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
CID 154889602
N-[furan-2-yl(phenyl)methyl]-2-methoxypyridin-3-amine
CID 43721900
N-[furan-2-yl(phenyl)methyl]-1-methylpyrazol-3-amine
CID 60810139
N'-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]furan-2-carbohydrazide
CID 19150190

Frequently Asked Questions

What is the IUPAC name of N-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 95861126) is N-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is c1ccc([C@@H](Nc2ncnc3c2CCNCC3)c2ccco2)cc1.
What is the InChIKey of N-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is GPKULYRLSIOXGO-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20N4O/c1-2-5-14(6-3-1)18(17-7-4-12-24-17)23-19-15-8-10-20-11-9-16(15)21-13-22-19/h1-7,12-13,18,20H,8-11H2,(H,21,22,23)/t18-/m1/s1.
What are the key properties of N-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 320.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 95861126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).