4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride

C22H24Cl2N4 — CID 18613791

IUPAC4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride
SMILESCc1nc(Nc2ccccc2)nc(N2CCc3cc(Cl)ccc3C2C)c1C.Cl
InChIInChI=1S/C22H23ClN4.ClH/c1-14-15(2)24-22(25-19-7-5-4-6-8-19)26-21(14)27-12-11-17-13-18(23)9-10-20(17)16(27)3;/h4-10,13,16H,11-12H2,1-3H3,(H,24,25,26);1H
InChIKeyQDGJMNBTLKSRQN-UHFFFAOYSA-N
MW415.37 g/mol
LogP6.04
Rot. Bonds3

About 4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride

4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride (PubChem CID 18613791) has the molecular formula C22H24Cl2N4 and a molecular weight of 415.37 g/mol. Its IUPAC name is 4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride
PubChem CID18613791
Molecular FormulaC22H24Cl2N4
Molecular Weight415.37 g/mol
Exact Mass414.14
IUPAC Name4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride
SMILESCc1nc(Nc2ccccc2)nc(N2CCc3cc(Cl)ccc3C2C)c1C.Cl
InChIInChI=1S/C22H23ClN4.ClH/c1-14-15(2)24-22(25-19-7-5-4-6-8-19)26-21(14)27-12-11-17-13-18(23)9-10-20(17)16(27)3;/h4-10,13,16H,11-12H2,1-3H3,(H,24,25,26);1H
InChIKeyQDGJMNBTLKSRQN-UHFFFAOYSA-N
XLogP6.04
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride?
The IUPAC name of 4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride (CID 18613791) is 4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride.
What is the SMILES notation for 4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride?
The canonical SMILES for 4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride is Cc1nc(Nc2ccccc2)nc(N2CCc3cc(Cl)ccc3C2C)c1C.Cl.
What is the InChIKey of 4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride?
The InChIKey is QDGJMNBTLKSRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4.ClH/c1-14-15(2)24-22(25-19-7-5-4-6-8-19)26-21(14)27-12-11-17-13-18(23)9-10-20(17)16(27)3;/h4-10,13,16H,11-12H2,1-3H3,(H,24,25,26);1H.
What are the key properties of 4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride?
4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride has a molecular weight of 415.37 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 18613791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).