1-(1,2-dihydropyridin-5-ylmethyl)-3-(1-methylpyrrolidin-3-yl)urea

C12H20N4O — CID 143564719

IUPAC1-(1,2-dihydropyridin-5-ylmethyl)-3-(1-methylpyrrolidin-3-yl)urea
SMILESCN1CCC(NC(=O)NCC2=CNCC=C2)C1
InChIInChI=1S/C12H20N4O/c1-16-6-4-11(9-16)15-12(17)14-8-10-3-2-5-13-7-10/h2-3,7,11,13H,4-6,8-9H2,1H3,(H2,14,15,17)
InChIKeyACSUHQXVUZBGAP-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.03
Rot. Bonds3

About 1-(1,2-dihydropyridin-5-ylmethyl)-3-(1-methylpyrrolidin-3-yl)urea

1-(1,2-dihydropyridin-5-ylmethyl)-3-(1-methylpyrrolidin-3-yl)urea (PubChem CID 143564719) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-(1,2-dihydropyridin-5-ylmethyl)-3-(1-methylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-(1,2-dihydropyridin-5-ylmethyl)-3-(1-methylpyrrolidin-3-yl)urea
PubChem CID143564719
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-(1,2-dihydropyridin-5-ylmethyl)-3-(1-methylpyrrolidin-3-yl)urea
SMILESCN1CCC(NC(=O)NCC2=CNCC=C2)C1
InChIInChI=1S/C12H20N4O/c1-16-6-4-11(9-16)15-12(17)14-8-10-3-2-5-13-7-10/h2-3,7,11,13H,4-6,8-9H2,1H3,(H2,14,15,17)
InChIKeyACSUHQXVUZBGAP-UHFFFAOYSA-N
XLogP0.03
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dihydropyridin-5-ylmethyl)-3-(1-methylpyrrolidin-3-yl)urea?
The IUPAC name of 1-(1,2-dihydropyridin-5-ylmethyl)-3-(1-methylpyrrolidin-3-yl)urea (CID 143564719) is 1-(1,2-dihydropyridin-5-ylmethyl)-3-(1-methylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-(1,2-dihydropyridin-5-ylmethyl)-3-(1-methylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-(1,2-dihydropyridin-5-ylmethyl)-3-(1-methylpyrrolidin-3-yl)urea is CN1CCC(NC(=O)NCC2=CNCC=C2)C1.
What is the InChIKey of 1-(1,2-dihydropyridin-5-ylmethyl)-3-(1-methylpyrrolidin-3-yl)urea?
The InChIKey is ACSUHQXVUZBGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-16-6-4-11(9-16)15-12(17)14-8-10-3-2-5-13-7-10/h2-3,7,11,13H,4-6,8-9H2,1H3,(H2,14,15,17).
What are the key properties of 1-(1,2-dihydropyridin-5-ylmethyl)-3-(1-methylpyrrolidin-3-yl)urea?
1-(1,2-dihydropyridin-5-ylmethyl)-3-(1-methylpyrrolidin-3-yl)urea has a molecular weight of 236.32 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydropyridin-5-ylmethyl)-3-(1-methylpyrrolidin-3-yl)urea is sourced from PubChem (CID 143564719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).