2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine

C22H18N2 — CID 174362527

IUPAC2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine
SMILESc1cnc(C2CCc3ccc4c(ccc5ccccc54)c3C2)nc1
InChIInChI=1S/C22H18N2/c1-2-5-18-15(4-1)8-11-20-19(18)10-9-16-6-7-17(14-21(16)20)22-23-12-3-13-24-22/h1-5,8-13,17H,6-7,14H2
InChIKeyJNLFAVRWYLEGKH-UHFFFAOYSA-N
MW310.40 g/mol
LogP5.06
Rot. Bonds1

About 2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine

2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine (PubChem CID 174362527) has the molecular formula C22H18N2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine
PubChem CID174362527
Molecular FormulaC22H18N2
Molecular Weight310.40 g/mol
Exact Mass310.15
IUPAC Name2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine
SMILESc1cnc(C2CCc3ccc4c(ccc5ccccc54)c3C2)nc1
InChIInChI=1S/C22H18N2/c1-2-5-18-15(4-1)8-11-20-19(18)10-9-16-6-7-17(14-21(16)20)22-23-12-3-13-24-22/h1-5,8-13,17H,6-7,14H2
InChIKeyJNLFAVRWYLEGKH-UHFFFAOYSA-N
XLogP5.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.40
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine
CID 174258210
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine
CID 174836526
quinoline;1,2,3,4-tetrahydrochrysene
CID 174331390
3-(bromomethyl)-1,2,3,4-tetrahydrochrysene
CID 174528135
[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid
CID 175317131
2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrimidine
CID 68856082
2-phenyl-1,2,3,4-tetrahydrochrysene
CID 174844260
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
1,6-naphthyridine;1,2,3,4-tetrahydrochrysene
CID 174401124
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine?
The IUPAC name of 2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine (CID 174362527) is 2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine.
What is the SMILES notation for 2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine?
The canonical SMILES for 2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine is c1cnc(C2CCc3ccc4c(ccc5ccccc54)c3C2)nc1.
What is the InChIKey of 2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine?
The InChIKey is JNLFAVRWYLEGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2/c1-2-5-18-15(4-1)8-11-20-19(18)10-9-16-6-7-17(14-21(16)20)22-23-12-3-13-24-22/h1-5,8-13,17H,6-7,14H2.
What are the key properties of 2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine?
2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine has a molecular weight of 310.40 g/mol, XLogP of 5.06, 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-tetrahydrochrysen-3-yl)pyrimidine is sourced from PubChem (CID 174362527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).