4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine

C22H21ClF2N4 — CID 18613780

IUPAC4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine
SMILESCc1nc(Nc2ccc(F)c(F)c2)nc(N2CCc3ccc(Cl)cc3C2C)c1C
InChIInChI=1S/C22H21ClF2N4/c1-12-13(2)26-22(27-17-6-7-19(24)20(25)11-17)28-21(12)29-9-8-15-4-5-16(23)10-18(15)14(29)3/h4-7,10-11,14H,8-9H2,1-3H3,(H,26,27,28)
InChIKeyBSQVAEHQBFTNKJ-UHFFFAOYSA-N
MW414.89 g/mol
LogP5.89
Rot. Bonds3

About 4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine

4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine (PubChem CID 18613780) has the molecular formula C22H21ClF2N4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine
PubChem CID18613780
Molecular FormulaC22H21ClF2N4
Molecular Weight414.89 g/mol
Exact Mass414.14
IUPAC Name4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine
SMILESCc1nc(Nc2ccc(F)c(F)c2)nc(N2CCc3ccc(Cl)cc3C2C)c1C
InChIInChI=1S/C22H21ClF2N4/c1-12-13(2)26-22(27-17-6-7-19(24)20(25)11-17)28-21(12)29-9-8-15-4-5-16(23)10-18(15)14(29)3/h4-7,10-11,14H,8-9H2,1-3H3,(H,26,27,28)
InChIKeyBSQVAEHQBFTNKJ-UHFFFAOYSA-N
XLogP5.89
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.89
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine?
The IUPAC name of 4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine (CID 18613780) is 4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine is Cc1nc(Nc2ccc(F)c(F)c2)nc(N2CCc3ccc(Cl)cc3C2C)c1C.
What is the InChIKey of 4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine?
The InChIKey is BSQVAEHQBFTNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4/c1-12-13(2)26-22(27-17-6-7-19(24)20(25)11-17)28-21(12)29-9-8-15-4-5-16(23)10-18(15)14(29)3/h4-7,10-11,14H,8-9H2,1-3H3,(H,26,27,28).
What are the key properties of 4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine?
4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine has a molecular weight of 414.89 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 18613780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).