2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine

C22H20N2 — CID 174535292

IUPAC2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine
SMILESc1cnc(C2CCc3c(ccc4c3CCc3ccccc3-4)C2)nc1
InChIInChI=1S/C22H20N2/c1-2-5-18-15(4-1)6-10-21-19-9-8-17(22-23-12-3-13-24-22)14-16(19)7-11-20(18)21/h1-5,7,11-13,17H,6,8-10,14H2
InChIKeyWRKAYEIVYLFGDE-UHFFFAOYSA-N
MW312.42 g/mol
LogP4.51
Rot. Bonds1

About 2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine

2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine (PubChem CID 174535292) has the molecular formula C22H20N2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine.

Molecular Properties

Compound Name2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine
PubChem CID174535292
Molecular FormulaC22H20N2
Molecular Weight312.42 g/mol
Exact Mass312.16
IUPAC Name2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine
SMILESc1cnc(C2CCc3c(ccc4c3CCc3ccccc3-4)C2)nc1
InChIInChI=1S/C22H20N2/c1-2-5-18-15(4-1)6-10-21-19-9-8-17(22-23-12-3-13-24-22)14-16(19)7-11-20(18)21/h1-5,7,11-13,17H,6,8-10,14H2
InChIKeyWRKAYEIVYLFGDE-UHFFFAOYSA-N
XLogP4.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrimidine
CID 68856082
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine
CID 174258210
1-[4-(1,2,3,4,5,6-hexahydrochrysen-2-yl)phenyl]-N-methylmethanamine;hydrofluoride
CID 174853975
2-(2-phenylethenyl)-1,2,3,4,5,6-hexahydrochrysene
CID 174446313
1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene
CID 175237424
(4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine
CID 174873057
2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine
CID 174362527
2-methyl-1,2,3,4,5,6-hexahydrochrysene;pyrrolo[3,4-c]pyrazole
CID 174744492
3,4,5,6-tetrahydro-2H-chrysen-1-one
CID 14148821
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine
CID 174836526
9,10-dihydrophenanthrene;methane
CID 174728506
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine?
The IUPAC name of 2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine (CID 174535292) is 2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine.
What is the SMILES notation for 2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine?
The canonical SMILES for 2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine is c1cnc(C2CCc3c(ccc4c3CCc3ccccc3-4)C2)nc1.
What is the InChIKey of 2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine?
The InChIKey is WRKAYEIVYLFGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2/c1-2-5-18-15(4-1)6-10-21-19-9-8-17(22-23-12-3-13-24-22)14-16(19)7-11-20(18)21/h1-5,7,11-13,17H,6,8-10,14H2.
What are the key properties of 2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine?
2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine has a molecular weight of 312.42 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine is sourced from PubChem (CID 174535292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).