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

C18H29N3O2 — CID 22097403

IUPACmethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate
SMILESCCc1ncnc(NC2CCC(C(C)(C)C)CC2)c1C(=O)OC
InChIInChI=1S/C18H29N3O2/c1-6-14-15(17(22)23-5)16(20-11-19-14)21-13-9-7-12(8-10-13)18(2,3)4/h11-13H,6-10H2,1-5H3,(H,19,20,21)
InChIKeyYGNORVHTMCNKLE-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.84
Rot. Bonds4

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

methyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate (PubChem CID 22097403) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is methyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate
PubChem CID22097403
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Namemethyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate
SMILESCCc1ncnc(NC2CCC(C(C)(C)C)CC2)c1C(=O)OC
InChIInChI=1S/C18H29N3O2/c1-6-14-15(17(22)23-5)16(20-11-19-14)21-13-9-7-12(8-10-13)18(2,3)4/h11-13H,6-10H2,1-5H3,(H,19,20,21)
InChIKeyYGNORVHTMCNKLE-UHFFFAOYSA-N
XLogP3.84
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate (CID 22097403) is methyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate is CCc1ncnc(NC2CCC(C(C)(C)C)CC2)c1C(=O)OC.
What is the InChIKey of methyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate?
The InChIKey is YGNORVHTMCNKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-6-14-15(17(22)23-5)16(20-11-19-14)21-13-9-7-12(8-10-13)18(2,3)4/h11-13H,6-10H2,1-5H3,(H,19,20,21).
What are the key properties of methyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate?
methyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-tert-butylcyclohexyl)amino]-6-ethylpyrimidine-5-carboxylate is sourced from PubChem (CID 22097403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).