2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline

C33H29N3 — CID 174452403

IUPAC2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline
SMILESCc1cc(C2CCc3c(ccc4c3ccc3ccccc34)C2)nc(C)n1.c1ccc2cnccc2c1
InChIInChI=1S/C24H22N2.C9H7N/c1-15-13-24(26-16(2)25-15)19-9-10-21-18(14-19)8-12-22-20-6-4-3-5-17(20)7-11-23(21)22;1-2-4-9-7-10-6-5-8(9)3-1/h3-8,11-13,19H,9-10,14H2,1-2H3;1-7H
InChIKeyUURWIYNBNGQMNQ-UHFFFAOYSA-N
MW467.62 g/mol
LogP7.91
Rot. Bonds1

About 2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline

2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline (PubChem CID 174452403) has the molecular formula C33H29N3 and a molecular weight of 467.62 g/mol. Its IUPAC name is 2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline.

Molecular Properties

Compound Name2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline
PubChem CID174452403
Molecular FormulaC33H29N3
Molecular Weight467.62 g/mol
Exact Mass467.24
IUPAC Name2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline
SMILESCc1cc(C2CCc3c(ccc4c3ccc3ccccc34)C2)nc(C)n1.c1ccc2cnccc2c1
InChIInChI=1S/C24H22N2.C9H7N/c1-15-13-24(26-16(2)25-15)19-9-10-21-18(14-19)8-12-22-20-6-4-3-5-17(20)7-11-23(21)22;1-2-4-9-7-10-6-5-8(9)3-1/h3-8,11-13,19H,9-10,14H2,1-2H3;1-7H
InChIKeyUURWIYNBNGQMNQ-UHFFFAOYSA-N
XLogP7.91
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

isoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine
CID 174462154
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine
CID 174836526
4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline
CID 174474696
2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline
CID 174298504
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine
CID 174258210
2-phenyl-1,2,3,4-tetrahydrochrysene
CID 174844260
2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene
CID 174891211
8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride
CID 174631486
isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174522650
2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine
CID 174362527
1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline
CID 174697385
7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline
CID 174474969

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline?
The IUPAC name of 2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline (CID 174452403) is 2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline.
What is the SMILES notation for 2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline?
The canonical SMILES for 2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline is Cc1cc(C2CCc3c(ccc4c3ccc3ccccc34)C2)nc(C)n1.c1ccc2cnccc2c1.
What is the InChIKey of 2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline?
The InChIKey is UURWIYNBNGQMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2.C9H7N/c1-15-13-24(26-16(2)25-15)19-9-10-21-18(14-19)8-12-22-20-6-4-3-5-17(20)7-11-23(21)22;1-2-4-9-7-10-6-5-8(9)3-1/h3-8,11-13,19H,9-10,14H2,1-2H3;1-7H.
What are the key properties of 2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline?
2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline has a molecular weight of 467.62 g/mol, XLogP of 7.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline is sourced from PubChem (CID 174452403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).