1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea

C18H20N6O — CID 84589469

IUPAC1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)Nc1cnc(N(C)C)nc1
InChIInChI=1S/C18H20N6O/c1-4-8-24(13-15-7-5-6-14(9-15)10-19)18(25)22-16-11-20-17(21-12-16)23(2)3/h4-7,9,11-12H,1,8,13H2,2-3H3,(H,22,25)
InChIKeyYPROVZJCXFOBIS-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.63
Rot. Bonds6

About 1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea

1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea (PubChem CID 84589469) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea
PubChem CID84589469
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)Nc1cnc(N(C)C)nc1
InChIInChI=1S/C18H20N6O/c1-4-8-24(13-15-7-5-6-14(9-15)10-19)18(25)22-16-11-20-17(21-12-16)23(2)3/h4-7,9,11-12H,1,8,13H2,2-3H3,(H,22,25)
InChIKeyYPROVZJCXFOBIS-UHFFFAOYSA-N
XLogP2.63
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea
CID 47471765
4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid
CID 122021400
2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264574
4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024960
1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea
CID 86864386
1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea
CID 96565805
1-benzyl-3-phenyl-1-prop-2-enylurea
CID 34697540
3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424158
N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide
CID 4542304
3-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-prop-2-enylurea
CID 86864338
N-[(3-cyanophenyl)methyl]-N-methyl-5-(methylamino)pyrazine-2-carboxamide
CID 107375530
N-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide
CID 86863483

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea (CID 84589469) is 1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea is C=CCN(Cc1cccc(C#N)c1)C(=O)Nc1cnc(N(C)C)nc1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea?
The InChIKey is YPROVZJCXFOBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-4-8-24(13-15-7-5-6-14(9-15)10-19)18(25)22-16-11-20-17(21-12-16)23(2)3/h4-7,9,11-12H,1,8,13H2,2-3H3,(H,22,25).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea?
1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea has a molecular weight of 336.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea is sourced from PubChem (CID 84589469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).