1-pentan-3-yl-3-(2-pyridin-4-ylpyrimidin-4-yl)urea

C15H19N5O — CID 12764759

IUPAC1-pentan-3-yl-3-(2-pyridin-4-ylpyrimidin-4-yl)urea
SMILESCCC(CC)NC(=O)Nc1ccnc(-c2ccncc2)n1
InChIInChI=1S/C15H19N5O/c1-3-12(4-2)18-15(21)20-13-7-10-17-14(19-13)11-5-8-16-9-6-11/h5-10,12H,3-4H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyILALWOSBVGRIME-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.85
Rot. Bonds5

About 1-pentan-3-yl-3-(2-pyridin-4-ylpyrimidin-4-yl)urea

1-pentan-3-yl-3-(2-pyridin-4-ylpyrimidin-4-yl)urea (PubChem CID 12764759) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-pentan-3-yl-3-(2-pyridin-4-ylpyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-pentan-3-yl-3-(2-pyridin-4-ylpyrimidin-4-yl)urea
PubChem CID12764759
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name1-pentan-3-yl-3-(2-pyridin-4-ylpyrimidin-4-yl)urea
SMILESCCC(CC)NC(=O)Nc1ccnc(-c2ccncc2)n1
InChIInChI=1S/C15H19N5O/c1-3-12(4-2)18-15(21)20-13-7-10-17-14(19-13)11-5-8-16-9-6-11/h5-10,12H,3-4H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyILALWOSBVGRIME-UHFFFAOYSA-N
XLogP2.85
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-3-(2-pyridin-4-ylpyrimidin-4-yl)urea?
The IUPAC name of 1-pentan-3-yl-3-(2-pyridin-4-ylpyrimidin-4-yl)urea (CID 12764759) is 1-pentan-3-yl-3-(2-pyridin-4-ylpyrimidin-4-yl)urea.
What is the SMILES notation for 1-pentan-3-yl-3-(2-pyridin-4-ylpyrimidin-4-yl)urea?
The canonical SMILES for 1-pentan-3-yl-3-(2-pyridin-4-ylpyrimidin-4-yl)urea is CCC(CC)NC(=O)Nc1ccnc(-c2ccncc2)n1.
What is the InChIKey of 1-pentan-3-yl-3-(2-pyridin-4-ylpyrimidin-4-yl)urea?
The InChIKey is ILALWOSBVGRIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O/c1-3-12(4-2)18-15(21)20-13-7-10-17-14(19-13)11-5-8-16-9-6-11/h5-10,12H,3-4H2,1-2H3,(H2,17,18,19,20,21).
What are the key properties of 1-pentan-3-yl-3-(2-pyridin-4-ylpyrimidin-4-yl)urea?
1-pentan-3-yl-3-(2-pyridin-4-ylpyrimidin-4-yl)urea has a molecular weight of 285.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-3-(2-pyridin-4-ylpyrimidin-4-yl)urea is sourced from PubChem (CID 12764759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).