N-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C18H24N4O — CID 56897580

IUPACN-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1ccccc1OCC(C)Nc1ncnc2c1CCNCC2
InChIInChI=1S/C18H24N4O/c1-13-5-3-4-6-17(13)23-11-14(2)22-18-15-7-9-19-10-8-16(15)20-12-21-18/h3-6,12,14,19H,7-11H2,1-2H3,(H,20,21,22)
InChIKeyOPMXNOBUKABGGN-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.35
Rot. Bonds5

About N-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56897580) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is N-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56897580
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC NameN-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1ccccc1OCC(C)Nc1ncnc2c1CCNCC2
InChIInChI=1S/C18H24N4O/c1-13-5-3-4-6-17(13)23-11-14(2)22-18-15-7-9-19-10-8-16(15)20-12-21-18/h3-6,12,14,19H,7-11H2,1-2H3,(H,20,21,22)
InChIKeyOPMXNOBUKABGGN-UHFFFAOYSA-N
XLogP2.35
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

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
(2S)-2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)propan-1-ol
CID 94878013
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
1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol
CID 56900977
2-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 62831516
N-(1-thiophen-2-ylpropan-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 63184676
N-[1-(3,4-diethoxyphenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56753060
N-[(2S)-1-methoxypropan-2-yl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 95727447
4-(2-butan-2-ylphenoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 81228724
N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56917544
N-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62831336
N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102186

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56897580) is N-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1ccccc1OCC(C)Nc1ncnc2c1CCNCC2.
What is the InChIKey of N-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is OPMXNOBUKABGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-13-5-3-4-6-17(13)23-11-14(2)22-18-15-7-9-19-10-8-16(15)20-12-21-18/h3-6,12,14,19H,7-11H2,1-2H3,(H,20,21,22).
What are the key properties of N-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 312.42 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylphenoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56897580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).