1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium

C21H19N2+ — CID 147766854

IUPAC1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium
SMILESCc1cc(-c2c(C)ccc3ccc4ccccc4c23)[n+](C)cn1
InChIInChI=1S/C21H19N2/c1-14-8-9-17-11-10-16-6-4-5-7-18(16)21(17)20(14)19-12-15(2)22-13-23(19)3/h4-13H,1-3H3/q+1
InChIKeyBPFBAGIQVGOTMS-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.50
Rot. Bonds1

About 1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium

1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium (PubChem CID 147766854) has the molecular formula C21H19N2+ and a molecular weight of 299.40 g/mol. Its IUPAC name is 1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium
PubChem CID147766854
Molecular FormulaC21H19N2+
Molecular Weight299.40 g/mol
Exact Mass299.15
IUPAC Name1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium
SMILESCc1cc(-c2c(C)ccc3ccc4ccccc4c23)[n+](C)cn1
InChIInChI=1S/C21H19N2/c1-14-8-9-17-11-10-16-6-4-5-7-18(16)21(17)20(14)19-12-15(2)22-13-23(19)3/h4-13H,1-3H3/q+1
InChIKeyBPFBAGIQVGOTMS-UHFFFAOYSA-N
XLogP4.50
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(2-methylnaphthalen-1-yl)benzo[h]quinazolin-3-ium
CID 176812281
1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium
CID 176822439
2-methyl-3-(2-methylnaphthalen-1-yl)phenanthro[9,10-c]pyridin-2-ium
CID 59575248
3-methyl-4-(2-methylphenyl)phenanthrene
CID 145272616
N-[1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium-4-yl]methanimine
CID 172528418
1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 159475397
bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium)
CID 161027971
2-methyl-1-(2-methylnaphthalen-1-yl)naphthalene;sulfane
CID 155977678
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
4-(2,2-dimethylpropyl)-1-methyl-2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridin-1-ium
CID 167357663
3-methyl-5-(2-methylnaphthalen-1-yl)pyridin-2-amine
CID 83170171
ethane;1-methyl-2-(3-methylanthracen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium;1-methyl-2-(3-methylphenanthren-2-yl)pyridin-1-ium;1-methyl-2-(3-methylphenanthren-4-yl)pyridin-1-ium;1-methyl-2-(4-methylphenanthren-3-yl)pyridin-1-ium
CID 159518590

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium?
The IUPAC name of 1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium (CID 147766854) is 1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium.
What is the SMILES notation for 1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium?
The canonical SMILES for 1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium is Cc1cc(-c2c(C)ccc3ccc4ccccc4c23)[n+](C)cn1.
What is the InChIKey of 1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium?
The InChIKey is BPFBAGIQVGOTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2/c1-14-8-9-17-11-10-16-6-4-5-7-18(16)21(17)20(14)19-12-15(2)22-13-23(19)3/h4-13H,1-3H3/q+1.
What are the key properties of 1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium?
1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium has a molecular weight of 299.40 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium is sourced from PubChem (CID 147766854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).