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

C12H18N4O2 — CID 166551904

IUPACN-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]acetamide;ethane
SMILESCC.CC(=O)NCC#Cc1cn(C)c(=O)nc1N
InChIInChI=1S/C10H12N4O2.C2H6/c1-7(15)12-5-3-4-8-6-14(2)10(16)13-9(8)11;1-2/h6H,5H2,1-2H3,(H,12,15)(H2,11,13,16);1-2H3
InChIKeyMQZXAPNIXRZVPZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP-0.12
Rot. Bonds1

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

N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]acetamide;ethane (PubChem CID 166551904) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]acetamide;ethane.

Molecular Properties

Compound NameN-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]acetamide;ethane
PubChem CID166551904
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC NameN-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]acetamide;ethane
SMILESCC.CC(=O)NCC#Cc1cn(C)c(=O)nc1N
InChIInChI=1S/C10H12N4O2.C2H6/c1-7(15)12-5-3-4-8-6-14(2)10(16)13-9(8)11;1-2/h6H,5H2,1-2H3,(H,12,15)(H2,11,13,16);1-2H3
InChIKeyMQZXAPNIXRZVPZ-UHFFFAOYSA-N
XLogP-0.12
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]acetamide;ethane?
The IUPAC name of N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]acetamide;ethane (CID 166551904) is N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]acetamide;ethane.
What is the SMILES notation for N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]acetamide;ethane?
The canonical SMILES for N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]acetamide;ethane is CC.CC(=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]acetamide;ethane?
The InChIKey is MQZXAPNIXRZVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2.C2H6/c1-7(15)12-5-3-4-8-6-14(2)10(16)13-9(8)11;1-2/h6H,5H2,1-2H3,(H,12,15)(H2,11,13,16);1-2H3.
What are the key properties of N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]acetamide;ethane?
N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]acetamide;ethane has a molecular weight of 250.30 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 5 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]acetamide;ethane is sourced from PubChem (CID 166551904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).