5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine

C42H42N12 — CID 19870131

IUPAC5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine
SMILESc1ncc(CCc2c(CCc3cncnc3)c(CCc3cncnc3)c(CCc3cncnc3)c(CCc3cncnc3)c2CCc2cncnc2)cn1
InChIInChI=1S/C42H42N12/c1(31-13-43-25-44-14-31)7-37-38(8-2-32-15-45-26-46-16-32)40(10-4-34-19-49-28-50-20-34)42(12-6-36-23-53-30-54-24-36)41(11-5-35-21-51-29-52-22-35)39(37)9-3-33-17-47-27-48-18-33/h13-30H,1-12H2
InChIKeyKVQKJLBFZONDHJ-UHFFFAOYSA-N
MW714.88 g/mol
LogP5.14
Rot. Bonds18

About 5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine

5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine (PubChem CID 19870131) has the molecular formula C42H42N12 and a molecular weight of 714.88 g/mol. Its IUPAC name is 5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine.

Molecular Properties

Compound Name5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine
PubChem CID19870131
Molecular FormulaC42H42N12
Molecular Weight714.88 g/mol
Exact Mass714.37
IUPAC Name5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine
SMILESc1ncc(CCc2c(CCc3cncnc3)c(CCc3cncnc3)c(CCc3cncnc3)c(CCc3cncnc3)c2CCc2cncnc2)cn1
InChIInChI=1S/C42H42N12/c1(31-13-43-25-44-14-31)7-37-38(8-2-32-15-45-26-46-16-32)40(10-4-34-19-49-28-50-20-34)42(12-6-36-23-53-30-54-24-36)41(11-5-35-21-51-29-52-22-35)39(37)9-3-33-17-47-27-48-18-33/h13-30H,1-12H2
InChIKeyKVQKJLBFZONDHJ-UHFFFAOYSA-N
XLogP5.14
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.88
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine with MolForge

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Related Compounds

10-pyrimidin-5-yldecan-1-amine
CID 151901245
3-pyrimidin-5-ylpropanamide
CID 91363418
pyrimidin-5-ylmethanamine;dihydrochloride
CID 86346472
pyrimidin-5-ylmethanamine;hydrochloride
CID 53308484
5-(3-bromo-3-phenylpropyl)pyrimidine
CID 64507442
5-(2-piperidin-1-ylethyl)pyrimidine
CID 89299412
methyl 3-pyrimidin-5-ylpropanoate
CID 18470121
5-(isocyanomethyl)pyrimidine
CID 83478566
1-(2-pyrimidin-5-ylethyl)piperidin-4-one
CID 54052534
5-(4-piperazin-1-ylbutyl)pyrimidine
CID 121009202
(3R)-3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydro-1H-indole
CID 118411289
5-(1,2,4-triazol-4-yl)pyrimidine
CID 141287053

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine?
The IUPAC name of 5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine (CID 19870131) is 5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine.
What is the SMILES notation for 5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine?
The canonical SMILES for 5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine is c1ncc(CCc2c(CCc3cncnc3)c(CCc3cncnc3)c(CCc3cncnc3)c(CCc3cncnc3)c2CCc2cncnc2)cn1.
What is the InChIKey of 5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine?
The InChIKey is KVQKJLBFZONDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N12/c1(31-13-43-25-44-14-31)7-37-38(8-2-32-15-45-26-46-16-32)40(10-4-34-19-49-28-50-20-34)42(12-6-36-23-53-30-54-24-36)41(11-5-35-21-51-29-52-22-35)39(37)9-3-33-17-47-27-48-18-33/h13-30H,1-12H2.
What are the key properties of 5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine?
5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine has a molecular weight of 714.88 g/mol, XLogP of 5.14, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine is sourced from PubChem (CID 19870131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).