1-tert-butyl-3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)urea

C15H19N5O — CID 12764751

IUPAC1-tert-butyl-3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)urea
SMILESCc1cc(NC(=O)NC(C)(C)C)nc(-c2ccncc2)n1
InChIInChI=1S/C15H19N5O/c1-10-9-12(19-14(21)20-15(2,3)4)18-13(17-10)11-5-7-16-8-6-11/h5-9H,1-4H3,(H2,17,18,19,20,21)
InChIKeyKBKPRCGGLSZMRZ-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.77
Rot. Bonds2

About 1-tert-butyl-3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)urea

1-tert-butyl-3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)urea (PubChem CID 12764751) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-tert-butyl-3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)urea
PubChem CID12764751
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name1-tert-butyl-3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)urea
SMILESCc1cc(NC(=O)NC(C)(C)C)nc(-c2ccncc2)n1
InChIInChI=1S/C15H19N5O/c1-10-9-12(19-14(21)20-15(2,3)4)18-13(17-10)11-5-7-16-8-6-11/h5-9H,1-4H3,(H2,17,18,19,20,21)
InChIKeyKBKPRCGGLSZMRZ-UHFFFAOYSA-N
XLogP2.77
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)urea?
The IUPAC name of 1-tert-butyl-3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)urea (CID 12764751) is 1-tert-butyl-3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)urea is Cc1cc(NC(=O)NC(C)(C)C)nc(-c2ccncc2)n1.
What is the InChIKey of 1-tert-butyl-3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)urea?
The InChIKey is KBKPRCGGLSZMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O/c1-10-9-12(19-14(21)20-15(2,3)4)18-13(17-10)11-5-7-16-8-6-11/h5-9H,1-4H3,(H2,17,18,19,20,21).
What are the key properties of 1-tert-butyl-3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)urea?
1-tert-butyl-3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)urea has a molecular weight of 285.35 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)urea is sourced from PubChem (CID 12764751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).