4-tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine

C31H52N6 — CID 134478786

IUPAC4-tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine
SMILESCCC1=NC(C(C)(C)C)C=C(CC(C)(C)C2C=C(CC(C)(C)C3N=C(C)NC=C3C)NC(C(C)C)=N2)N1
InChIInChI=1S/C31H52N6/c1-13-26-34-22(14-24(36-26)29(6,7)8)16-30(9,10)25-15-23(35-28(37-25)19(2)3)17-31(11,12)27-20(4)18-32-21(5)33-27/h14-15,18-19,24-25,27H,13,16-17H2,1-12H3,(H,32,33)(H,34,36)(H,35,37)
InChIKeyIGMNLTZLNSZONT-UHFFFAOYSA-N
MW508.80 g/mol
LogP6.73
Rot. Bonds8

About 4-tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine

4-tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine (PubChem CID 134478786) has the molecular formula C31H52N6 and a molecular weight of 508.80 g/mol. Its IUPAC name is 4-tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine
PubChem CID134478786
Molecular FormulaC31H52N6
Molecular Weight508.80 g/mol
Exact Mass508.43
IUPAC Name4-tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine
SMILESCCC1=NC(C(C)(C)C)C=C(CC(C)(C)C2C=C(CC(C)(C)C3N=C(C)NC=C3C)NC(C(C)C)=N2)N1
InChIInChI=1S/C31H52N6/c1-13-26-34-22(14-24(36-26)29(6,7)8)16-30(9,10)25-15-23(35-28(37-25)19(2)3)17-31(11,12)27-20(4)18-32-21(5)33-27/h14-15,18-19,24-25,27H,13,16-17H2,1-12H3,(H,32,33)(H,34,36)(H,35,37)
InChIKeyIGMNLTZLNSZONT-UHFFFAOYSA-N
XLogP6.73
TPSA73.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.80
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine?
The IUPAC name of 4-tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine (CID 134478786) is 4-tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine.
What is the SMILES notation for 4-tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine?
The canonical SMILES for 4-tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine is CCC1=NC(C(C)(C)C)C=C(CC(C)(C)C2C=C(CC(C)(C)C3N=C(C)NC=C3C)NC(C(C)C)=N2)N1.
What is the InChIKey of 4-tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine?
The InChIKey is IGMNLTZLNSZONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N6/c1-13-26-34-22(14-24(36-26)29(6,7)8)16-30(9,10)25-15-23(35-28(37-25)19(2)3)17-31(11,12)27-20(4)18-32-21(5)33-27/h14-15,18-19,24-25,27H,13,16-17H2,1-12H3,(H,32,33)(H,34,36)(H,35,37).
What are the key properties of 4-tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine?
4-tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine has a molecular weight of 508.80 g/mol, XLogP of 6.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine is sourced from PubChem (CID 134478786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).