N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C16H19FN4O — CID 56917544

IUPACN-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESFc1ccc(OCCNc2ncnc3c2CCNCC3)cc1
InChIInChI=1S/C16H19FN4O/c17-12-1-3-13(4-2-12)22-10-9-19-16-14-5-7-18-8-6-15(14)20-11-21-16/h1-4,11,18H,5-10H2,(H,19,20,21)
InChIKeyQQIGOAWOJHPSJM-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.79
Rot. Bonds5

About N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56917544) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56917544
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC NameN-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESFc1ccc(OCCNc2ncnc3c2CCNCC3)cc1
InChIInChI=1S/C16H19FN4O/c17-12-1-3-13(4-2-12)22-10-9-19-16-14-5-7-18-8-6-15(14)20-11-21-16/h1-4,11,18H,5-10H2,(H,19,20,21)
InChIKeyQQIGOAWOJHPSJM-UHFFFAOYSA-N
XLogP1.79
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62832621
N-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102200
N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56886165
N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine
CID 56882374
2-cyclopropyl-4-[2-(4-fluorophenoxy)ethylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387199
4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide
CID 56909543
1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol
CID 56900977
N-(2-butoxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 55121460
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56890220
4-[2-(4-fluoroanilino)ethoxy]benzonitrile
CID 134030965
4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one
CID 56889187
N-[2-(cyclopropylmethoxy)ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 113233517

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56917544) is N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Fc1ccc(OCCNc2ncnc3c2CCNCC3)cc1.
What is the InChIKey of N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is QQIGOAWOJHPSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c17-12-1-3-13(4-2-12)22-10-9-19-16-14-5-7-18-8-6-15(14)20-11-21-16/h1-4,11,18H,5-10H2,(H,19,20,21).
What are the key properties of N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 302.35 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56917544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).