1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea

C18H18N4O2 — CID 167989528

IUPAC1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(C(=O)C(C#N)c2ccccn2)cc1
InChIInChI=1S/C18H18N4O2/c1-12(2)21-18(24)22-14-8-6-13(7-9-14)17(23)15(11-19)16-5-3-4-10-20-16/h3-10,12,15H,1-2H3,(H2,21,22,24)
InChIKeyYDXQPVOOZZHULQ-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.10
Rot. Bonds5

About 1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea

1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea (PubChem CID 167989528) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea
PubChem CID167989528
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(C(=O)C(C#N)c2ccccn2)cc1
InChIInChI=1S/C18H18N4O2/c1-12(2)21-18(24)22-14-8-6-13(7-9-14)17(23)15(11-19)16-5-3-4-10-20-16/h3-10,12,15H,1-2H3,(H2,21,22,24)
InChIKeyYDXQPVOOZZHULQ-UHFFFAOYSA-N
XLogP3.10
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-naphthalen-2-yl-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908818
methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate
CID 3528141
3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile
CID 71988334
1-(4-propan-2-ylphenyl)-3-(1-pyridin-2-ylethyl)urea
CID 17182556
1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 94775392
4-[(2-cyanoacetyl)amino]-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 41024194
N-(4-chlorophenyl)-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]benzenesulfonamide
CID 39915198
3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 47108196
3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 84593922
(2S)-3-oxo-3-(3-phenoxyphenyl)-2-pyridin-2-ylpropanenitrile
CID 40647060
(2R)-3-(4-methoxy-3-phenylphenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 94409297
N,N-dipropyl-4-(1-pyridin-2-ylethylcarbamoylamino)benzamide
CID 51118854

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea (CID 167989528) is 1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(C(=O)C(C#N)c2ccccn2)cc1.
What is the InChIKey of 1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea?
The InChIKey is YDXQPVOOZZHULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-12(2)21-18(24)22-14-8-6-13(7-9-14)17(23)15(11-19)16-5-3-4-10-20-16/h3-10,12,15H,1-2H3,(H2,21,22,24).
What are the key properties of 1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea?
1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea has a molecular weight of 322.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 167989528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).