5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine

C26H25ClN2 — CID 175266262

IUPAC5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine
SMILESCc1ncc(CCC2C=c3cc(Cl)ccc3=c3ccc4c(c32)CCC(C)C=4)cn1
InChIInChI=1S/C26H25ClN2/c1-16-3-8-24-19(11-16)6-9-25-23-10-7-22(27)13-21(23)12-20(26(24)25)5-4-18-14-28-17(2)29-15-18/h6-7,9-16,20H,3-5,8H2,1-2H3
InChIKeyJIYVANIWYJTEON-UHFFFAOYSA-N
MW400.95 g/mol
LogP4.60
Rot. Bonds3

About 5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine

5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine (PubChem CID 175266262) has the molecular formula C26H25ClN2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine.

Molecular Properties

Compound Name5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine
PubChem CID175266262
Molecular FormulaC26H25ClN2
Molecular Weight400.95 g/mol
Exact Mass400.17
IUPAC Name5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine
SMILESCc1ncc(CCC2C=c3cc(Cl)ccc3=c3ccc4c(c32)CCC(C)C=4)cn1
InChIInChI=1S/C26H25ClN2/c1-16-3-8-24-19(11-16)6-9-25-23-10-7-22(27)13-21(23)12-20(26(24)25)5-4-18-14-28-17(2)29-15-18/h6-7,9-16,20H,3-5,8H2,1-2H3
InChIKeyJIYVANIWYJTEON-UHFFFAOYSA-N
XLogP4.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Heptyl-2-methylpyrimidine
CID 13660600
2-[4-(2-Fluoroethyl)cyclohexyl]-5-pentylpyrimidine
CID 18344186
2-[4-[3,5-Difluoro-4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-3-fluorocyclohex-2-en-1-yl]-5-(4-methylcyclohexyl)pyrimidine
CID 68262077
2-[4-[3-fluoro-4-[3-fluoro-4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-yl]-5-[(E)-pent-3-enyl]pyrimidine
CID 68262308
5-(4-Ethenylcyclohexyl)-2-[4-[3-fluoro-4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]pyrimidine
CID 68262325
2-(2-Ethenyl-6,6-difluoro-5-propylcyclohexen-1-yl)-5-methylpyrimidine
CID 139627585
2-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-5-propylpyrimidine
CID 139679897
5-[2-(2,8-Dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine
CID 174609533
5-(2-Cyclohexen-1-yl)pyrimidine
CID 49761841
5-Butyl-2-[4-(4-butylcyclohexyl)cyclohexyl]pyrimidine
CID 13650913
5-(4-Pentylcyclohexyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine
CID 13954603
2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine
CID 18656259

Frequently Asked Questions

What is the IUPAC name of 5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine?
The IUPAC name of 5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine (CID 175266262) is 5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine.
What is the SMILES notation for 5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine?
The canonical SMILES for 5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine is Cc1ncc(CCC2C=c3cc(Cl)ccc3=c3ccc4c(c32)CCC(C)C=4)cn1.
What is the InChIKey of 5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine?
The InChIKey is JIYVANIWYJTEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2/c1-16-3-8-24-19(11-16)6-9-25-23-10-7-22(27)13-21(23)12-20(26(24)25)5-4-18-14-28-17(2)29-15-18/h6-7,9-16,20H,3-5,8H2,1-2H3.
What are the key properties of 5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine?
5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine has a molecular weight of 400.95 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine is sourced from PubChem (CID 175266262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).