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

C22H21ClF2N4 — CID 12991367

IUPAC4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine
SMILESCc1nc(Nc2ccc(F)cc2F)nc(N2CCc3c(Cl)cccc3C2C)c1C
InChIInChI=1S/C22H21ClF2N4/c1-12-13(2)26-22(27-20-8-7-15(24)11-19(20)25)28-21(12)29-10-9-17-16(14(29)3)5-4-6-18(17)23/h4-8,11,14H,9-10H2,1-3H3,(H,26,27,28)
InChIKeyGFSXSHVDPJLEEI-UHFFFAOYSA-N
MW414.89 g/mol
LogP5.89
Rot. Bonds3

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

4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine (PubChem CID 12991367) has the molecular formula C22H21ClF2N4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine
PubChem CID12991367
Molecular FormulaC22H21ClF2N4
Molecular Weight414.89 g/mol
Exact Mass414.14
IUPAC Name4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine
SMILESCc1nc(Nc2ccc(F)cc2F)nc(N2CCc3c(Cl)cccc3C2C)c1C
InChIInChI=1S/C22H21ClF2N4/c1-12-13(2)26-22(27-20-8-7-15(24)11-19(20)25)28-21(12)29-10-9-17-16(14(29)3)5-4-6-18(17)23/h4-8,11,14H,9-10H2,1-3H3,(H,26,27,28)
InChIKeyGFSXSHVDPJLEEI-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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Related Compounds

Revaprazan
CID 204104
6-Chloro-4-phenyl-2-(piperazin-1-yl)quinazoline
CID 658787
Ezurpimtrostat
CID 121305180
Revaprazan Hydrochloride
CID 204103
2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 697231
5-{4-[(4-Chlorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine
CID 11221946
N4-(3-chlorophenyl)-6-methyl-N2-(phenylmethyl)pyrimidine-2,4-diamine
CID 697235
5-(4-{[(4-Chlorophenyl)amino]methyl}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11508639
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methylquinazolin-4-amine
CID 21100419
N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 137322682
6-(2-chlorophenyl)-N-piperidin-4-ylquinazolin-4-amine
CID 3233369
1-(4-Chlorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine
CID 44523242

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine?
The IUPAC name of 4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine (CID 12991367) is 4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine is Cc1nc(Nc2ccc(F)cc2F)nc(N2CCc3c(Cl)cccc3C2C)c1C.
What is the InChIKey of 4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine?
The InChIKey is GFSXSHVDPJLEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4/c1-12-13(2)26-22(27-20-8-7-15(24)11-19(20)25)28-21(12)29-10-9-17-16(14(29)3)5-4-6-18(17)23/h4-8,11,14H,9-10H2,1-3H3,(H,26,27,28).
What are the key properties of 4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine?
4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-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-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 12991367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).