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

C14H17N5O — CID 12764742

IUPAC1-butyl-3-(2-pyridin-3-ylpyrimidin-4-yl)urea
SMILESCCCCNC(=O)Nc1ccnc(-c2cccnc2)n1
InChIInChI=1S/C14H17N5O/c1-2-3-8-17-14(20)19-12-6-9-16-13(18-12)11-5-4-7-15-10-11/h4-7,9-10H,2-3,8H2,1H3,(H2,16,17,18,19,20)
InChIKeyTYLMTOZRQADXGP-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.46
Rot. Bonds5

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

1-butyl-3-(2-pyridin-3-ylpyrimidin-4-yl)urea (PubChem CID 12764742) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-butyl-3-(2-pyridin-3-ylpyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(2-pyridin-3-ylpyrimidin-4-yl)urea
PubChem CID12764742
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name1-butyl-3-(2-pyridin-3-ylpyrimidin-4-yl)urea
SMILESCCCCNC(=O)Nc1ccnc(-c2cccnc2)n1
InChIInChI=1S/C14H17N5O/c1-2-3-8-17-14(20)19-12-6-9-16-13(18-12)11-5-4-7-15-10-11/h4-7,9-10H,2-3,8H2,1H3,(H2,16,17,18,19,20)
InChIKeyTYLMTOZRQADXGP-UHFFFAOYSA-N
XLogP2.46
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-pyridin-3-ylpyrimidin-4-yl)urea?
The IUPAC name of 1-butyl-3-(2-pyridin-3-ylpyrimidin-4-yl)urea (CID 12764742) is 1-butyl-3-(2-pyridin-3-ylpyrimidin-4-yl)urea.
What is the SMILES notation for 1-butyl-3-(2-pyridin-3-ylpyrimidin-4-yl)urea?
The canonical SMILES for 1-butyl-3-(2-pyridin-3-ylpyrimidin-4-yl)urea is CCCCNC(=O)Nc1ccnc(-c2cccnc2)n1.
What is the InChIKey of 1-butyl-3-(2-pyridin-3-ylpyrimidin-4-yl)urea?
The InChIKey is TYLMTOZRQADXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c1-2-3-8-17-14(20)19-12-6-9-16-13(18-12)11-5-4-7-15-10-11/h4-7,9-10H,2-3,8H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 1-butyl-3-(2-pyridin-3-ylpyrimidin-4-yl)urea?
1-butyl-3-(2-pyridin-3-ylpyrimidin-4-yl)urea has a molecular weight of 271.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-pyridin-3-ylpyrimidin-4-yl)urea is sourced from PubChem (CID 12764742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).