[[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea

C16H18N6OS — CID 162639331

IUPAC[[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea
SMILESCC(C)CSc1nc(NNC(N)=O)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C16H18N6OS/c1-10(2)9-24-16-19-13(11-6-4-3-5-7-11)12(8-17)14(20-16)21-22-15(18)23/h3-7,10H,9H2,1-2H3,(H3,18,22,23)(H,19,20,21)
InChIKeyKMCRLJILAQDUSQ-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.76
Rot. Bonds6

About [[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea

[[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea (PubChem CID 162639331) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is [[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea.

Molecular Properties

Compound Name[[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea
PubChem CID162639331
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name[[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea
SMILESCC(C)CSc1nc(NNC(N)=O)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C16H18N6OS/c1-10(2)9-24-16-19-13(11-6-4-3-5-7-11)12(8-17)14(20-16)21-22-15(18)23/h3-7,10H,9H2,1-2H3,(H3,18,22,23)(H,19,20,21)
InChIKeyKMCRLJILAQDUSQ-UHFFFAOYSA-N
XLogP2.76
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea?
The IUPAC name of [[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea (CID 162639331) is [[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea.
What is the SMILES notation for [[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea?
The canonical SMILES for [[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea is CC(C)CSc1nc(NNC(N)=O)c(C#N)c(-c2ccccc2)n1.
What is the InChIKey of [[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea?
The InChIKey is KMCRLJILAQDUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-10(2)9-24-16-19-13(11-6-4-3-5-7-11)12(8-17)14(20-16)21-22-15(18)23/h3-7,10H,9H2,1-2H3,(H3,18,22,23)(H,19,20,21).
What are the key properties of [[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea?
[[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea has a molecular weight of 342.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea is sourced from PubChem (CID 162639331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).