2,5-bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine;2,5-dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine

C46H60N12 — CID 123894500

IUPAC2,5-bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine;2,5-dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine
SMILESCCCCCCc1nc(-c2ncc(C)cn2)c(CCCCCC)nc1-c1ncc(C)cn1.CCCc1nc(-c2ncc(C)cn2)c(CCC)nc1-c1ncc(C)cn1
InChIInChI=1S/C26H36N6.C20H24N6/c1-5-7-9-11-13-21-23(25-27-15-19(3)16-28-25)32-22(14-12-10-8-6-2)24(31-21)26-29-17-20(4)18-30-26;1-5-7-15-17(19-21-9-13(3)10-22-19)26-16(8-6-2)18(25-15)20-23-11-14(4)12-24-20/h15-18H,5-14H2,1-4H3;9-12H,5-8H2,1-4H3
InChIKeyKVJODXZPYPBBKZ-UHFFFAOYSA-N
MW781.07 g/mol
LogP10.17
Rot. Bonds18

About 2,5-bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine;2,5-dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine

2,5-bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine;2,5-dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine (PubChem CID 123894500) has the molecular formula C46H60N12 and a molecular weight of 781.07 g/mol. Its IUPAC name is 2,5-bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine;2,5-dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine.

Molecular Properties

Compound Name2,5-bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine;2,5-dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine
PubChem CID123894500
Molecular FormulaC46H60N12
Molecular Weight781.07 g/mol
Exact Mass780.51
IUPAC Name2,5-bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine;2,5-dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine
SMILESCCCCCCc1nc(-c2ncc(C)cn2)c(CCCCCC)nc1-c1ncc(C)cn1.CCCc1nc(-c2ncc(C)cn2)c(CCC)nc1-c1ncc(C)cn1
InChIInChI=1S/C26H36N6.C20H24N6/c1-5-7-9-11-13-21-23(25-27-15-19(3)16-28-25)32-22(14-12-10-8-6-2)24(31-21)26-29-17-20(4)18-30-26;1-5-7-15-17(19-21-9-13(3)10-22-19)26-16(8-6-2)18(25-15)20-23-11-14(4)12-24-20/h15-18H,5-14H2,1-4H3;9-12H,5-8H2,1-4H3
InChIKeyKVJODXZPYPBBKZ-UHFFFAOYSA-N
XLogP10.17
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.07
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethylpyrazine;2,5-dimethylpyrimidine;2-ethyl-5-methylpyrazine;5-fluoro-2-methylpyrimidine;2-methyl-5-propylpyrimidine;2-methyl-5-(trifluoromethyl)pyrimidine
CID 159228328
2,5-Dimethylpyrimidine;5-fluoro-2-methylpyrimidine;2-methyl-5-propylpyrazine;2-methyl-5-(trifluoromethyl)pyrazine
CID 159353894
Ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;tetrakis(1,1,1-trifluoroethane)
CID 160927620
5-(1,1-Difluoroethyl)-2-methylpyrimidine;bis(2,5-dimethylpyrimidine);2-ethyl-5-methylpyrazine;2-methyl-5-propylpyrimidine
CID 162032937
2,5-Dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine
CID 58250604
2,5-Bis(5-methyl-4-propylpyrimidin-2-yl)-3,6-dipropylpyrazine
CID 58250607
2-[3,5-Bis[5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazin-2-yl]phenyl]-5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazine
CID 58250631
2,4,6-Tris(3,6-dipropylpyrazin-2-yl)pyrimidine
CID 58250635
2,5-Bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine
CID 58250667
2-(4,6-Dipropylpyrimidin-5-yl)-5-[5-[5-(4,6-dipropylpyrimidin-2-yl)-4,6-dipropylpyrimidin-2-yl]-4,6-dipropylpyrimidin-2-yl]-4,6-dipropylpyrimidine
CID 58281689
4-Propyl-2-[6-propyl-2-(6-propylpyrimidin-4-yl)pyrimidin-4-yl]-6-(4-propylpyrimidin-2-yl)pyrimidine
CID 58281697
5-Propyl-2-[5-propyl-2-(5-propylpyrimidin-4-yl)pyrimidin-4-yl]-4-(5-propylpyrimidin-2-yl)pyrimidine
CID 58281704

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine;2,5-dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine?
The IUPAC name of 2,5-bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine;2,5-dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine (CID 123894500) is 2,5-bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine;2,5-dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine.
What is the SMILES notation for 2,5-bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine;2,5-dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine?
The canonical SMILES for 2,5-bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine;2,5-dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine is CCCCCCc1nc(-c2ncc(C)cn2)c(CCCCCC)nc1-c1ncc(C)cn1.CCCc1nc(-c2ncc(C)cn2)c(CCC)nc1-c1ncc(C)cn1.
What is the InChIKey of 2,5-bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine;2,5-dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine?
The InChIKey is KVJODXZPYPBBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6.C20H24N6/c1-5-7-9-11-13-21-23(25-27-15-19(3)16-28-25)32-22(14-12-10-8-6-2)24(31-21)26-29-17-20(4)18-30-26;1-5-7-15-17(19-21-9-13(3)10-22-19)26-16(8-6-2)18(25-15)20-23-11-14(4)12-24-20/h15-18H,5-14H2,1-4H3;9-12H,5-8H2,1-4H3.
What are the key properties of 2,5-bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine;2,5-dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine?
2,5-bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine;2,5-dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine has a molecular weight of 781.07 g/mol, XLogP of 10.17, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(5-methylpyrimidin-2-yl)-3,6-dipropylpyrazine;2,5-dihexyl-3,6-bis(5-methylpyrimidin-2-yl)pyrazine is sourced from PubChem (CID 123894500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).