ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate

C24H34N4O2 — CID 71767527

IUPACethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CCC(C(C)(C)C)CC2)c(NCc2ccncn2)c1
InChIInChI=1S/C24H34N4O2/c1-5-30-23(29)17-6-11-21(22(14-17)26-15-20-12-13-25-16-27-20)28-19-9-7-18(8-10-19)24(2,3)4/h6,11-14,16,18-19,26,28H,5,7-10,15H2,1-4H3
InChIKeyWMHIHQNMHJMRSF-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.28
Rot. Bonds7

About ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate

ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate (PubChem CID 71767527) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate
PubChem CID71767527
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Nameethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CCC(C(C)(C)C)CC2)c(NCc2ccncn2)c1
InChIInChI=1S/C24H34N4O2/c1-5-30-23(29)17-6-11-21(22(14-17)26-15-20-12-13-25-16-27-20)28-19-9-7-18(8-10-19)24(2,3)4/h6,11-14,16,18-19,26,28H,5,7-10,15H2,1-4H3
InChIKeyWMHIHQNMHJMRSF-UHFFFAOYSA-N
XLogP5.28
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate?
The IUPAC name of ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate (CID 71767527) is ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate?
The canonical SMILES for ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate is CCOC(=O)c1ccc(NC2CCC(C(C)(C)C)CC2)c(NCc2ccncn2)c1.
What is the InChIKey of ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate?
The InChIKey is WMHIHQNMHJMRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-5-30-23(29)17-6-11-21(22(14-17)26-15-20-12-13-25-16-27-20)28-19-9-7-18(8-10-19)24(2,3)4/h6,11-14,16,18-19,26,28H,5,7-10,15H2,1-4H3.
What are the key properties of ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate?
ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate has a molecular weight of 410.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate is sourced from PubChem (CID 71767527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).