N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine

C20H13ClF2N4O — CID 25050247

IUPACN-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine
SMILES[O-][n+]1cc(CN(c2cccc(Cl)c2)c2ncccn2)c2ccc(F)c(F)c2c1
InChIInChI=1S/C20H13ClF2N4O/c21-14-3-1-4-15(9-14)27(20-24-7-2-8-25-20)11-13-10-26(28)12-17-16(13)5-6-18(22)19(17)23/h1-10,12H,11H2
InChIKeyICCJGMYUKMDUCK-UHFFFAOYSA-N
MW398.80 g/mol
LogP4.53
Rot. Bonds4

About N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine

N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine (PubChem CID 25050247) has the molecular formula C20H13ClF2N4O and a molecular weight of 398.80 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine
PubChem CID25050247
Molecular FormulaC20H13ClF2N4O
Molecular Weight398.80 g/mol
Exact Mass398.07
IUPAC NameN-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine
SMILES[O-][n+]1cc(CN(c2cccc(Cl)c2)c2ncccn2)c2ccc(F)c(F)c2c1
InChIInChI=1S/C20H13ClF2N4O/c21-14-3-1-4-15(9-14)27(20-24-7-2-8-25-20)11-13-10-26(28)12-17-16(13)5-6-18(22)19(17)23/h1-10,12H,11H2
InChIKeyICCJGMYUKMDUCK-UHFFFAOYSA-N
XLogP4.53
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.80
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine?
The IUPAC name of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine (CID 25050247) is N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine is [O-][n+]1cc(CN(c2cccc(Cl)c2)c2ncccn2)c2ccc(F)c(F)c2c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine?
The InChIKey is ICCJGMYUKMDUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N4O/c21-14-3-1-4-15(9-14)27(20-24-7-2-8-25-20)11-13-10-26(28)12-17-16(13)5-6-18(22)19(17)23/h1-10,12H,11H2.
What are the key properties of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine?
N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine has a molecular weight of 398.80 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 25050247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).