2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride

C26H29ClFN3 — CID 52946535

IUPAC2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1ccc2c(c1)CCN(c1nc(C3(c4ccc(F)cc4)CC3)nc(C)c1C)C2C.Cl
InChIInChI=1S/C26H28FN3.ClH/c1-16-5-10-23-19(4)30(14-11-20(23)15-16)24-17(2)18(3)28-25(29-24)26(12-13-26)21-6-8-22(27)9-7-21;/h5-10,15,19H,11-14H2,1-4H3;1H
InChIKeyVLONHHPTLCCMHW-UHFFFAOYSA-N
MW437.99 g/mol
LogP6.17
Rot. Bonds3

About 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 52946535) has the molecular formula C26H29ClFN3 and a molecular weight of 437.99 g/mol. Its IUPAC name is 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID52946535
Molecular FormulaC26H29ClFN3
Molecular Weight437.99 g/mol
Exact Mass437.20
IUPAC Name2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1ccc2c(c1)CCN(c1nc(C3(c4ccc(F)cc4)CC3)nc(C)c1C)C2C.Cl
InChIInChI=1S/C26H28FN3.ClH/c1-16-5-10-23-19(4)30(14-11-20(23)15-16)24-17(2)18(3)28-25(29-24)26(12-13-26)21-6-8-22(27)9-7-21;/h5-10,15,19H,11-14H2,1-4H3;1H
InChIKeyVLONHHPTLCCMHW-UHFFFAOYSA-N
XLogP6.17
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.99
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 52946535) is 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride is Cc1ccc2c(c1)CCN(c1nc(C3(c4ccc(F)cc4)CC3)nc(C)c1C)C2C.Cl.
What is the InChIKey of 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is VLONHHPTLCCMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3.ClH/c1-16-5-10-23-19(4)30(14-11-20(23)15-16)24-17(2)18(3)28-25(29-24)26(12-13-26)21-6-8-22(27)9-7-21;/h5-10,15,19H,11-14H2,1-4H3;1H.
What are the key properties of 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 437.99 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 52946535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).