2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylic acid

C18H28N4O5 — CID 22591347

IUPAC2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylic acid
SMILESCN(C)c1ncc(C(=O)O)c(OC2CCC(NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C18H28N4O5/c1-18(2,3)27-17(25)20-11-6-8-12(9-7-11)26-14-13(15(23)24)10-19-16(21-14)22(4)5/h10-12H,6-9H2,1-5H3,(H,20,25)(H,23,24)
InChIKeyXZZNSZCLTHQIIA-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.46
Rot. Bonds5

About 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylic acid

2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylic acid (PubChem CID 22591347) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylic acid
PubChem CID22591347
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylic acid
SMILESCN(C)c1ncc(C(=O)O)c(OC2CCC(NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C18H28N4O5/c1-18(2,3)27-17(25)20-11-6-8-12(9-7-11)26-14-13(15(23)24)10-19-16(21-14)22(4)5/h10-12H,6-9H2,1-5H3,(H,20,25)(H,23,24)
InChIKeyXZZNSZCLTHQIIA-UHFFFAOYSA-N
XLogP2.46
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylic acid?
The IUPAC name of 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylic acid (CID 22591347) is 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylic acid is CN(C)c1ncc(C(=O)O)c(OC2CCC(NC(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylic acid?
The InChIKey is XZZNSZCLTHQIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-18(2,3)27-17(25)20-11-6-8-12(9-7-11)26-14-13(15(23)24)10-19-16(21-14)22(4)5/h10-12H,6-9H2,1-5H3,(H,20,25)(H,23,24).
What are the key properties of 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylic acid?
2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylic acid has a molecular weight of 380.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidine-5-carboxylic acid is sourced from PubChem (CID 22591347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).