ethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate

C19H31N3O2 — CID 22097408

IUPACethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)ncnc1NC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H31N3O2/c1-6-15-16(18(23)24-7-2)17(21-12-20-15)22-14-10-8-13(9-11-14)19(3,4)5/h12-14H,6-11H2,1-5H3,(H,20,21,22)
InChIKeyHWBDDRWHGBSPIH-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.23
Rot. Bonds5

About ethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate

ethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate (PubChem CID 22097408) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is ethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate
PubChem CID22097408
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Nameethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)ncnc1NC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H31N3O2/c1-6-15-16(18(23)24-7-2)17(21-12-20-15)22-14-10-8-13(9-11-14)19(3,4)5/h12-14H,6-11H2,1-5H3,(H,20,21,22)
InChIKeyHWBDDRWHGBSPIH-UHFFFAOYSA-N
XLogP4.23
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate (CID 22097408) is ethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate is CCOC(=O)c1c(CC)ncnc1NC1CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate?
The InChIKey is HWBDDRWHGBSPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-6-15-16(18(23)24-7-2)17(21-12-20-15)22-14-10-8-13(9-11-14)19(3,4)5/h12-14H,6-11H2,1-5H3,(H,20,21,22).
What are the key properties of ethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate?
ethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate has a molecular weight of 333.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate is sourced from PubChem (CID 22097408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).