N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide

C15H22N4O3 — CID 166552016

IUPACN-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide
SMILESCC(C)CCOCC(=O)NCC#Cc1cn(C)c(=O)nc1N
InChIInChI=1S/C15H22N4O3/c1-11(2)6-8-22-10-13(20)17-7-4-5-12-9-19(3)15(21)18-14(12)16/h9,11H,6-8,10H2,1-3H3,(H,17,20)(H2,16,18,21)
InChIKeyJYHIBZMVVFOIBK-UHFFFAOYSA-N
MW306.37 g/mol
LogP-0.11
Rot. Bonds6

About N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide

N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide (PubChem CID 166552016) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide.

Molecular Properties

Compound NameN-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide
PubChem CID166552016
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC NameN-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide
SMILESCC(C)CCOCC(=O)NCC#Cc1cn(C)c(=O)nc1N
InChIInChI=1S/C15H22N4O3/c1-11(2)6-8-22-10-13(20)17-7-4-5-12-9-19(3)15(21)18-14(12)16/h9,11H,6-8,10H2,1-3H3,(H,17,20)(H2,16,18,21)
InChIKeyJYHIBZMVVFOIBK-UHFFFAOYSA-N
XLogP-0.11
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide?
The IUPAC name of N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide (CID 166552016) is N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide.
What is the SMILES notation for N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide?
The canonical SMILES for N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide is CC(C)CCOCC(=O)NCC#Cc1cn(C)c(=O)nc1N.
What is the InChIKey of N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide?
The InChIKey is JYHIBZMVVFOIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-11(2)6-8-22-10-13(20)17-7-4-5-12-9-19(3)15(21)18-14(12)16/h9,11H,6-8,10H2,1-3H3,(H,17,20)(H2,16,18,21).
What are the key properties of N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide?
N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide has a molecular weight of 306.37 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide is sourced from PubChem (CID 166552016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).