5-prop-1-ynyl-1,4-dihydropyrimidine

C7H8N2 — CID 91801312

IUPAC5-prop-1-ynyl-1,4-dihydropyrimidine
SMILESCC#CC1=CNC=NC1
InChIInChI=1S/C7H8N2/c1-2-3-7-4-8-6-9-5-7/h4,6H,5H2,1H3,(H,8,9)
InChIKeyPSUGMMUBKOOCTK-UHFFFAOYSA-N
MW120.15 g/mol
LogP0.53
Rot. Bonds

About 5-prop-1-ynyl-1,4-dihydropyrimidine

5-prop-1-ynyl-1,4-dihydropyrimidine (PubChem CID 91801312) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 5-prop-1-ynyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name5-prop-1-ynyl-1,4-dihydropyrimidine
PubChem CID91801312
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name5-prop-1-ynyl-1,4-dihydropyrimidine
SMILESCC#CC1=CNC=NC1
InChIInChI=1S/C7H8N2/c1-2-3-7-4-8-6-9-5-7/h4,6H,5H2,1H3,(H,8,9)
InChIKeyPSUGMMUBKOOCTK-UHFFFAOYSA-N
XLogP0.53
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-1,4-dihydropyrimidine
CID 57014191
5-Ethyl-1,4-dihydropyrimidine
CID 57274878
5-Methyl-1,4-dihydropyrimidin-2-amine
CID 68310657
N,5-dimethyl-1,4-dihydropyrimidin-4-amine
CID 90452820
N'-[(E)-3-(ethylamino)-2-methylprop-2-enyl]methanimidamide
CID 118973183
1,4-Dihydropyrimidin-5-ylmethanamine
CID 123426354
N'-methyl-N-(2-methylprop-1-enyl)methanimidamide
CID 123505276
N'-methanimidoyl-N-(2-methylprop-1-enyl)methanimidamide
CID 176517541
Ethane;5-methyl-1,4-dihydropyrimidine;propane
CID 176553144
Ethane;5-methyl-1,4-dihydropyrimidine
CID 177158702

Frequently Asked Questions

What is the IUPAC name of 5-prop-1-ynyl-1,4-dihydropyrimidine?
The IUPAC name of 5-prop-1-ynyl-1,4-dihydropyrimidine (CID 91801312) is 5-prop-1-ynyl-1,4-dihydropyrimidine.
What is the SMILES notation for 5-prop-1-ynyl-1,4-dihydropyrimidine?
The canonical SMILES for 5-prop-1-ynyl-1,4-dihydropyrimidine is CC#CC1=CNC=NC1.
What is the InChIKey of 5-prop-1-ynyl-1,4-dihydropyrimidine?
The InChIKey is PSUGMMUBKOOCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-2-3-7-4-8-6-9-5-7/h4,6H,5H2,1H3,(H,8,9).
What are the key properties of 5-prop-1-ynyl-1,4-dihydropyrimidine?
5-prop-1-ynyl-1,4-dihydropyrimidine has a molecular weight of 120.15 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-1-ynyl-1,4-dihydropyrimidine is sourced from PubChem (CID 91801312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).