ethyl 2-(4-amino-2-methylheptan-4-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylate

C16H27N3O4 — CID 70970126

IUPACethyl 2-(4-amino-2-methylheptan-4-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCCC(N)(CC(C)C)c1nc(C(=O)OCC)c(O)c(=O)n1C
InChIInChI=1S/C16H27N3O4/c1-6-8-16(17,9-10(3)4)15-18-11(14(22)23-7-2)12(20)13(21)19(15)5/h10,20H,6-9,17H2,1-5H3
InChIKeyKRORBTWBCNUXQJ-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.66
Rot. Bonds7

About ethyl 2-(4-amino-2-methylheptan-4-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylate

ethyl 2-(4-amino-2-methylheptan-4-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 70970126) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl 2-(4-amino-2-methylheptan-4-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-amino-2-methylheptan-4-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID70970126
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Nameethyl 2-(4-amino-2-methylheptan-4-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCCC(N)(CC(C)C)c1nc(C(=O)OCC)c(O)c(=O)n1C
InChIInChI=1S/C16H27N3O4/c1-6-8-16(17,9-10(3)4)15-18-11(14(22)23-7-2)12(20)13(21)19(15)5/h10,20H,6-9,17H2,1-5H3
InChIKeyKRORBTWBCNUXQJ-UHFFFAOYSA-N
XLogP1.66
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-2-methylheptan-4-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(4-amino-2-methylheptan-4-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 70970126) is ethyl 2-(4-amino-2-methylheptan-4-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-amino-2-methylheptan-4-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(4-amino-2-methylheptan-4-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCCC(N)(CC(C)C)c1nc(C(=O)OCC)c(O)c(=O)n1C.
What is the InChIKey of ethyl 2-(4-amino-2-methylheptan-4-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is KRORBTWBCNUXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-6-8-16(17,9-10(3)4)15-18-11(14(22)23-7-2)12(20)13(21)19(15)5/h10,20H,6-9,17H2,1-5H3.
What are the key properties of ethyl 2-(4-amino-2-methylheptan-4-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 2-(4-amino-2-methylheptan-4-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-2-methylheptan-4-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 70970126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).