(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-prop-2-enylcyanamide

C12H16N6O — CID 714969

IUPAC(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-prop-2-enylcyanamide
SMILESC=CCN(C#N)c1nc(OC)nc(N2CCCC2)n1
InChIInChI=1S/C12H16N6O/c1-3-6-18(9-13)11-14-10(15-12(16-11)19-2)17-7-4-5-8-17/h3H,1,4-8H2,2H3
InChIKeyYXVGDBVQZRNXGQ-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.95
Rot. Bonds5

About (4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-prop-2-enylcyanamide

(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-prop-2-enylcyanamide (PubChem CID 714969) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is (4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-prop-2-enylcyanamide.

Molecular Properties

Compound Name(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-prop-2-enylcyanamide
PubChem CID714969
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-prop-2-enylcyanamide
SMILESC=CCN(C#N)c1nc(OC)nc(N2CCCC2)n1
InChIInChI=1S/C12H16N6O/c1-3-6-18(9-13)11-14-10(15-12(16-11)19-2)17-7-4-5-8-17/h3H,1,4-8H2,2H3
InChIKeyYXVGDBVQZRNXGQ-UHFFFAOYSA-N
XLogP0.95
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,6-dimethoxy-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine
CID 298162
4-Methoxy-6-prop-2-enyloxy-2-pyrrolidinyl-1,3,5-triazine
CID 4020909
2,4-Bis(prop-2-enoxy)-6-pyrrolidin-1-yl-1,3,5-triazine
CID 12205825
2,4-Dimethoxy-6-(1-methylpyrrolidin-1-ium-1-yl)-1,3,5-triazine
CID 18420008
2-(1-Ethylpyrrolidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine
CID 18420034
4-chloro-6-methoxy-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine
CID 20452222
6-methoxy-2-N,2-N,4-N,4-N-tetrakis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
CID 89284237
6-methoxy-2-N,4-N-dimethyl-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
CID 89284280

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-prop-2-enylcyanamide?
The IUPAC name of (4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-prop-2-enylcyanamide (CID 714969) is (4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-prop-2-enylcyanamide.
What is the SMILES notation for (4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-prop-2-enylcyanamide?
The canonical SMILES for (4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-prop-2-enylcyanamide is C=CCN(C#N)c1nc(OC)nc(N2CCCC2)n1.
What is the InChIKey of (4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-prop-2-enylcyanamide?
The InChIKey is YXVGDBVQZRNXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-3-6-18(9-13)11-14-10(15-12(16-11)19-2)17-7-4-5-8-17/h3H,1,4-8H2,2H3.
What are the key properties of (4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-prop-2-enylcyanamide?
(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-prop-2-enylcyanamide has a molecular weight of 260.30 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-prop-2-enylcyanamide is sourced from PubChem (CID 714969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).