3-methylbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate

C10H14N2O2 — CID 10702977

IUPAC3-methylbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate
SMILESCC(C)C#COC(=O)C1CN=CNC1
InChIInChI=1S/C10H14N2O2/c1-8(2)3-4-14-10(13)9-5-11-7-12-6-9/h7-9H,5-6H2,1-2H3,(H,11,12)
InChIKeyABVNLTOGCWALTF-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.39
Rot. Bonds1

About 3-methylbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate

3-methylbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate (PubChem CID 10702977) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-methylbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name3-methylbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate
PubChem CID10702977
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name3-methylbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate
SMILESCC(C)C#COC(=O)C1CN=CNC1
InChIInChI=1S/C10H14N2O2/c1-8(2)3-4-14-10(13)9-5-11-7-12-6-9/h7-9H,5-6H2,1-2H3,(H,11,12)
InChIKeyABVNLTOGCWALTF-UHFFFAOYSA-N
XLogP0.39
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

but-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate
CID 10821238
pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate
CID 10607849
pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride
CID 45259444
[(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate
CID 10198169
5-propan-2-yl-1,4,5,6-tetrahydropyrimidine
CID 58473779
propan-2-yl 6-methylhepta-2,4-diynoate
CID 89414986
methyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide
CID 143647184
2-phenylethynyl cyclopropanecarboxylate
CID 133064152
propan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 25094471
tert-butyl 1,2,3,4-tetrahydropyridine-3-carboxylate
CID 151276398
5-methyl-4,5-dihydro-1,3-oxazole;phosphane
CID 175808973
2-methylpropyl cyclopropanecarboxylate
CID 549520

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate?
The IUPAC name of 3-methylbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate (CID 10702977) is 3-methylbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate.
What is the SMILES notation for 3-methylbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate?
The canonical SMILES for 3-methylbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate is CC(C)C#COC(=O)C1CN=CNC1.
What is the InChIKey of 3-methylbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate?
The InChIKey is ABVNLTOGCWALTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-8(2)3-4-14-10(13)9-5-11-7-12-6-9/h7-9H,5-6H2,1-2H3,(H,11,12).
What are the key properties of 3-methylbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate?
3-methylbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate is sourced from PubChem (CID 10702977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).