2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

C18H17ClN4O — CID 56899428

IUPAC2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
SMILESC=CCOc1ccc(Cl)cc1-c1c(C#N)c(N)nc2c1CNCC2
InChIInChI=1S/C18H17ClN4O/c1-2-7-24-16-4-3-11(19)8-12(16)17-13(9-20)18(21)23-15-5-6-22-10-14(15)17/h2-4,8,22H,1,5-7,10H2,(H2,21,23)
InChIKeyAUBQKMOJCVHPCK-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.07
Rot. Bonds4

About 2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile (PubChem CID 56899428) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
PubChem CID56899428
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
SMILESC=CCOc1ccc(Cl)cc1-c1c(C#N)c(N)nc2c1CNCC2
InChIInChI=1S/C18H17ClN4O/c1-2-7-24-16-4-3-11(19)8-12(16)17-13(9-20)18(21)23-15-5-6-22-10-14(15)17/h2-4,8,22H,1,5-7,10H2,(H2,21,23)
InChIKeyAUBQKMOJCVHPCK-UHFFFAOYSA-N
XLogP3.07
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile
CID 169397431
2-amino-4-[4-[3-(dimethylamino)propoxy]phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
CID 56884364
2-amino-4-(3-cyclopentyloxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
CID 56889712
2-amino-4-(5-cyclohexyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
CID 56900902
2-amino-4-(1,5-dimethylindol-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
CID 56908852
2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 5156796
2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396721
2-(5-chloro-2-prop-2-enoxyphenyl)-1H-imidazole
CID 56723242
2-amino-4-(2-prop-2-enoxyphenyl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
CID 56864470
4-N-(4-chlorophenyl)-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-2,4-diamine
CID 59788248
5-amino-3-(2-prop-2-enoxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 56756071
2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4635818

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile (CID 56899428) is 2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile is C=CCOc1ccc(Cl)cc1-c1c(C#N)c(N)nc2c1CNCC2.
What is the InChIKey of 2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile?
The InChIKey is AUBQKMOJCVHPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-2-7-24-16-4-3-11(19)8-12(16)17-13(9-20)18(21)23-15-5-6-22-10-14(15)17/h2-4,8,22H,1,5-7,10H2,(H2,21,23).
What are the key properties of 2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile?
2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile has a molecular weight of 340.81 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 56899428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).