ethyl 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylate

C20H32N4O5 — CID 22591421

IUPACethyl 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)C)nc1OC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H32N4O5/c1-7-27-17(25)15-12-21-18(24(5)6)23-16(15)28-14-10-8-13(9-11-14)22-19(26)29-20(2,3)4/h12-14H,7-11H2,1-6H3,(H,22,26)
InChIKeyJRKWGBGUHRUXQD-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.93
Rot. Bonds6

About ethyl 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylate

ethyl 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylate (PubChem CID 22591421) has the molecular formula C20H32N4O5 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylate
PubChem CID22591421
Molecular FormulaC20H32N4O5
Molecular Weight408.50 g/mol
Exact Mass408.24
IUPAC Nameethyl 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)C)nc1OC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H32N4O5/c1-7-27-17(25)15-12-21-18(24(5)6)23-16(15)28-14-10-8-13(9-11-14)22-19(26)29-20(2,3)4/h12-14H,7-11H2,1-6H3,(H,22,26)
InChIKeyJRKWGBGUHRUXQD-UHFFFAOYSA-N
XLogP2.93
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylate (CID 22591421) is ethyl 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)C)nc1OC1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylate?
The InChIKey is JRKWGBGUHRUXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5/c1-7-27-17(25)15-12-21-18(24(5)6)23-16(15)28-14-10-8-13(9-11-14)22-19(26)29-20(2,3)4/h12-14H,7-11H2,1-6H3,(H,22,26).
What are the key properties of ethyl 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylate?
ethyl 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylate is sourced from PubChem (CID 22591421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).