1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride

C14H16ClN3 — CID 142625962

IUPAC1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCC1c2ccccc2CCN1c1ccncn1.Cl
InChIInChI=1S/C14H15N3.ClH/c1-11-13-5-3-2-4-12(13)7-9-17(11)14-6-8-15-10-16-14;/h2-6,8,10-11H,7,9H2,1H3;1H
InChIKeyBJWVXNKERMIEBG-UHFFFAOYSA-N
MW261.76 g/mol
LogP3.02
Rot. Bonds1

About 1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride

1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 142625962) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID142625962
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCC1c2ccccc2CCN1c1ccncn1.Cl
InChIInChI=1S/C14H15N3.ClH/c1-11-13-5-3-2-4-12(13)7-9-17(11)14-6-8-15-10-16-14;/h2-6,8,10-11H,7,9H2,1H3;1H
InChIKeyBJWVXNKERMIEBG-UHFFFAOYSA-N
XLogP3.02
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 142625962) is 1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride is CC1c2ccccc2CCN1c1ccncn1.Cl.
What is the InChIKey of 1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is BJWVXNKERMIEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3.ClH/c1-11-13-5-3-2-4-12(13)7-9-17(11)14-6-8-15-10-16-14;/h2-6,8,10-11H,7,9H2,1H3;1H.
What are the key properties of 1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride?
1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 261.76 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 142625962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).