3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol

C16H13ClFN3O — CID 135382034

IUPAC3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol
SMILESOc1c(CCNc2cc(Cl)ncn2)cc2ccccc2c1F
InChIInChI=1S/C16H13ClFN3O/c17-13-8-14(21-9-20-13)19-6-5-11-7-10-3-1-2-4-12(10)15(18)16(11)22/h1-4,7-9,22H,5-6H2,(H,19,20,21)
InChIKeyAGLSMJPDLAGYCK-UHFFFAOYSA-N
MW317.75 g/mol
LogP3.78
Rot. Bonds4

About 3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol

3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol (PubChem CID 135382034) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is 3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol
PubChem CID135382034
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol
SMILESOc1c(CCNc2cc(Cl)ncn2)cc2ccccc2c1F
InChIInChI=1S/C16H13ClFN3O/c17-13-8-14(21-9-20-13)19-6-5-11-7-10-3-1-2-4-12(10)15(18)16(11)22/h1-4,7-9,22H,5-6H2,(H,19,20,21)
InChIKeyAGLSMJPDLAGYCK-UHFFFAOYSA-N
XLogP3.78
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[2-[2-(difluoromethyl)naphthalen-1-yl]ethyl]pyrimidin-4-amine
CID 135380086
6-chloro-N-[2-(7-methylquinolin-6-yl)ethyl]pyrimidin-4-amine
CID 135381034
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-[3-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethyl]pyrimidin-4-amine
CID 142472983
6-chloro-N-[2-(2-propoxynaphthalen-1-yl)ethyl]pyrimidin-4-amine
CID 135380074
6-chloro-N-[2-(4-chlorophenyl)ethyl]pyrimidin-4-amine
CID 60726986
6-chloro-N-[2-(7-chloroquinolin-8-yl)ethyl]pyrimidin-4-amine
CID 135380861
6-chloro-N-[2-[2-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine
CID 135381332
6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine
CID 135381055
6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
CID 106193067
4-N,6-N-bis[2-(1H-indol-3-yl)ethyl]pyrimidine-4,6-diamine
CID 112862352

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol?
The IUPAC name of 3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol (CID 135382034) is 3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol.
What is the SMILES notation for 3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol?
The canonical SMILES for 3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol is Oc1c(CCNc2cc(Cl)ncn2)cc2ccccc2c1F.
What is the InChIKey of 3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol?
The InChIKey is AGLSMJPDLAGYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c17-13-8-14(21-9-20-13)19-6-5-11-7-10-3-1-2-4-12(10)15(18)16(11)22/h1-4,7-9,22H,5-6H2,(H,19,20,21).
What are the key properties of 3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol?
3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol has a molecular weight of 317.75 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol is sourced from PubChem (CID 135382034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).