1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile

C18H14ClFN4O — CID 135380264

IUPAC1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile
SMILESCOc1ccc(F)c2c(CCNc3cc(Cl)ncn3)c(C#N)ccc12
InChIInChI=1S/C18H14ClFN4O/c1-25-15-5-4-14(20)18-12(11(9-21)2-3-13(15)18)6-7-22-17-8-16(19)23-10-24-17/h2-5,8,10H,6-7H2,1H3,(H,22,23,24)
InChIKeyKIKXHNJMDGVFGV-UHFFFAOYSA-N
MW356.79 g/mol
LogP3.96
Rot. Bonds5

About 1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile

1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile (PubChem CID 135380264) has the molecular formula C18H14ClFN4O and a molecular weight of 356.79 g/mol. Its IUPAC name is 1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile
PubChem CID135380264
Molecular FormulaC18H14ClFN4O
Molecular Weight356.79 g/mol
Exact Mass356.08
IUPAC Name1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile
SMILESCOc1ccc(F)c2c(CCNc3cc(Cl)ncn3)c(C#N)ccc12
InChIInChI=1S/C18H14ClFN4O/c1-25-15-5-4-14(20)18-12(11(9-21)2-3-13(15)18)6-7-22-17-8-16(19)23-10-24-17/h2-5,8,10H,6-7H2,1H3,(H,22,23,24)
InChIKeyKIKXHNJMDGVFGV-UHFFFAOYSA-N
XLogP3.96
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 135380749
6-chloro-N-[2-(5-methoxy-1-benzothiophen-4-yl)ethyl]pyrimidin-4-amine
CID 135380239
6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine
CID 135381055
6-chloro-N-[2-(5-methoxy-1,3-benzodioxol-4-yl)ethyl]pyrimidin-4-amine
CID 135380817
6-chloro-N-[2-(2-ethoxynaphthalen-1-yl)ethyl]pyrimidin-4-amine
CID 135380668
6-chloro-N-[2-(5,7-difluoroquinolin-6-yl)ethyl]pyrimidin-4-amine
CID 135381983
6-chloro-N-[2-(4-chlorophenyl)ethyl]pyrimidin-4-amine
CID 60726986
5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile
CID 135380905
6-chloro-N-[2-(2-propoxynaphthalen-1-yl)ethyl]pyrimidin-4-amine
CID 135380074
1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
CID 137308166
4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile
CID 135380652
4-N-(4-chlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112862488

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile?
The IUPAC name of 1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile (CID 135380264) is 1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile.
What is the SMILES notation for 1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile?
The canonical SMILES for 1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile is COc1ccc(F)c2c(CCNc3cc(Cl)ncn3)c(C#N)ccc12.
What is the InChIKey of 1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile?
The InChIKey is KIKXHNJMDGVFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O/c1-25-15-5-4-14(20)18-12(11(9-21)2-3-13(15)18)6-7-22-17-8-16(19)23-10-24-17/h2-5,8,10H,6-7H2,1H3,(H,22,23,24).
What are the key properties of 1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile?
1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile has a molecular weight of 356.79 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile is sourced from PubChem (CID 135380264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).