4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine

C50H56N10 — CID 58281703

IUPAC4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine
SMILESCCc1nc(-c2cnc(-c3cnc(-c4cnc(-c5cnc(-c6ccccc6)nc5CC(CC)CC)nc4CC(CC)CC)nc3CC)nc2CC)ncc1-c1ccccc1
InChIInChI=1S/C50H56N10/c1-8-32(9-2)25-44-39(30-51-46(59-44)35-23-19-16-20-24-35)50-55-31-40(45(60-50)26-33(10-3)11-4)49-54-29-38(43(14-7)58-49)48-53-28-37(42(13-6)57-48)47-52-27-36(41(12-5)56-47)34-21-17-15-18-22-34/h15-24,27-33H,8-14,25-26H2,1-7H3
InChIKeyFEIPRJRCDSJPKP-UHFFFAOYSA-N
MW797.07 g/mol
LogP11.28
Rot. Bonds17

About 4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine

4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine (PubChem CID 58281703) has the molecular formula C50H56N10 and a molecular weight of 797.07 g/mol. Its IUPAC name is 4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine.

Molecular Properties

Compound Name4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine
PubChem CID58281703
Molecular FormulaC50H56N10
Molecular Weight797.07 g/mol
Exact Mass796.47
IUPAC Name4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine
SMILESCCc1nc(-c2cnc(-c3cnc(-c4cnc(-c5cnc(-c6ccccc6)nc5CC(CC)CC)nc4CC(CC)CC)nc3CC)nc2CC)ncc1-c1ccccc1
InChIInChI=1S/C50H56N10/c1-8-32(9-2)25-44-39(30-51-46(59-44)35-23-19-16-20-24-35)50-55-31-40(45(60-50)26-33(10-3)11-4)49-54-29-38(43(14-7)58-49)48-53-28-37(42(13-6)57-48)47-52-27-36(41(12-5)56-47)34-21-17-15-18-22-34/h15-24,27-33H,8-14,25-26H2,1-7H3
InChIKeyFEIPRJRCDSJPKP-UHFFFAOYSA-N
XLogP11.28
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.07
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine?
The IUPAC name of 4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine (CID 58281703) is 4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine.
What is the SMILES notation for 4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine?
The canonical SMILES for 4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine is CCc1nc(-c2cnc(-c3cnc(-c4cnc(-c5cnc(-c6ccccc6)nc5CC(CC)CC)nc4CC(CC)CC)nc3CC)nc2CC)ncc1-c1ccccc1.
What is the InChIKey of 4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine?
The InChIKey is FEIPRJRCDSJPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N10/c1-8-32(9-2)25-44-39(30-51-46(59-44)35-23-19-16-20-24-35)50-55-31-40(45(60-50)26-33(10-3)11-4)49-54-29-38(43(14-7)58-49)48-53-28-37(42(13-6)57-48)47-52-27-36(41(12-5)56-47)34-21-17-15-18-22-34/h15-24,27-33H,8-14,25-26H2,1-7H3.
What are the key properties of 4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine?
4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine has a molecular weight of 797.07 g/mol, XLogP of 11.28, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[4-(2-ethylbutyl)-2-[4-(2-ethylbutyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-5-[4-ethyl-5-(4-ethyl-5-phenylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidine is sourced from PubChem (CID 58281703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).