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

C20H13ClF2N4 — CID 25050248

IUPACN-(3-chlorophenyl)-N-[(7,8-difluoroisoquinolin-4-yl)methyl]pyrimidin-2-amine
SMILESFc1ccc2c(CN(c3cccc(Cl)c3)c3ncccn3)cncc2c1F
InChIInChI=1S/C20H13ClF2N4/c21-14-3-1-4-15(9-14)27(20-25-7-2-8-26-20)12-13-10-24-11-17-16(13)5-6-18(22)19(17)23/h1-11H,12H2
InChIKeyAOCBNXDMMFBXEF-UHFFFAOYSA-N
MW382.80 g/mol
LogP5.29
Rot. Bonds4

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

N-(3-chlorophenyl)-N-[(7,8-difluoroisoquinolin-4-yl)methyl]pyrimidin-2-amine (PubChem CID 25050248) has the molecular formula C20H13ClF2N4 and a molecular weight of 382.80 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(7,8-difluoroisoquinolin-4-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(7,8-difluoroisoquinolin-4-yl)methyl]pyrimidin-2-amine
PubChem CID25050248
Molecular FormulaC20H13ClF2N4
Molecular Weight382.80 g/mol
Exact Mass382.08
IUPAC NameN-(3-chlorophenyl)-N-[(7,8-difluoroisoquinolin-4-yl)methyl]pyrimidin-2-amine
SMILESFc1ccc2c(CN(c3cccc(Cl)c3)c3ncccn3)cncc2c1F
InChIInChI=1S/C20H13ClF2N4/c21-14-3-1-4-15(9-14)27(20-25-7-2-8-26-20)12-13-10-24-11-17-16(13)5-6-18(22)19(17)23/h1-11H,12H2
InChIKeyAOCBNXDMMFBXEF-UHFFFAOYSA-N
XLogP5.29
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.80
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(7,8-difluoroisoquinolin-4-yl)methyl]pyrimidin-2-amine?
The IUPAC name of N-(3-chlorophenyl)-N-[(7,8-difluoroisoquinolin-4-yl)methyl]pyrimidin-2-amine (CID 25050248) is N-(3-chlorophenyl)-N-[(7,8-difluoroisoquinolin-4-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(7,8-difluoroisoquinolin-4-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for N-(3-chlorophenyl)-N-[(7,8-difluoroisoquinolin-4-yl)methyl]pyrimidin-2-amine is Fc1ccc2c(CN(c3cccc(Cl)c3)c3ncccn3)cncc2c1F.
What is the InChIKey of N-(3-chlorophenyl)-N-[(7,8-difluoroisoquinolin-4-yl)methyl]pyrimidin-2-amine?
The InChIKey is AOCBNXDMMFBXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N4/c21-14-3-1-4-15(9-14)27(20-25-7-2-8-26-20)12-13-10-24-11-17-16(13)5-6-18(22)19(17)23/h1-11H,12H2.
What are the key properties of N-(3-chlorophenyl)-N-[(7,8-difluoroisoquinolin-4-yl)methyl]pyrimidin-2-amine?
N-(3-chlorophenyl)-N-[(7,8-difluoroisoquinolin-4-yl)methyl]pyrimidin-2-amine has a molecular weight of 382.80 g/mol, XLogP of 5.29, 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-difluoroisoquinolin-4-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 25050248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).