1-prop-2-enyl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]urea

C14H21N5O — CID 71779907

IUPAC1-prop-2-enyl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]urea
SMILESC=CCNC(=O)NCC1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H21N5O/c1-2-6-17-14(20)18-11-12-4-9-19(10-5-12)13-15-7-3-8-16-13/h2-3,7-8,12H,1,4-6,9-11H2,(H2,17,18,20)
InChIKeyAOPZBIMIKHDSQS-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.18
Rot. Bonds5

About 1-prop-2-enyl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]urea

1-prop-2-enyl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]urea (PubChem CID 71779907) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]urea
PubChem CID71779907
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name1-prop-2-enyl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]urea
SMILESC=CCNC(=O)NCC1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H21N5O/c1-2-6-17-14(20)18-11-12-4-9-19(10-5-12)13-15-7-3-8-16-13/h2-3,7-8,12H,1,4-6,9-11H2,(H2,17,18,20)
InChIKeyAOPZBIMIKHDSQS-UHFFFAOYSA-N
XLogP1.18
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]urea?
The IUPAC name of 1-prop-2-enyl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]urea (CID 71779907) is 1-prop-2-enyl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 1-prop-2-enyl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 1-prop-2-enyl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]urea is C=CCNC(=O)NCC1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-prop-2-enyl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]urea?
The InChIKey is AOPZBIMIKHDSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-2-6-17-14(20)18-11-12-4-9-19(10-5-12)13-15-7-3-8-16-13/h2-3,7-8,12H,1,4-6,9-11H2,(H2,17,18,20).
What are the key properties of 1-prop-2-enyl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]urea?
1-prop-2-enyl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]urea has a molecular weight of 275.36 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 71779907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).