[[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea

C19H20N6OS — CID 118733204

IUPAC[[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
SMILESC#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(CC(C)C)cc2)n1
InChIInChI=1S/C19H20N6OS/c1-4-9-27-19-22-16(14-7-5-13(6-8-14)10-12(2)3)15(11-20)17(23-19)24-25-18(21)26/h1,5-8,12H,9-10H2,2-3H3,(H3,21,25,26)(H,22,23,24)
InChIKeyFPKYWIQRCGWDDJ-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.93
Rot. Bonds7

About [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea

[[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea (PubChem CID 118733204) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea.

Molecular Properties

Compound Name[[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
PubChem CID118733204
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name[[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
SMILESC#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(CC(C)C)cc2)n1
InChIInChI=1S/C19H20N6OS/c1-4-9-27-19-22-16(14-7-5-13(6-8-14)10-12(2)3)15(11-20)17(23-19)24-25-18(21)26/h1,5-8,12H,9-10H2,2-3H3,(H3,21,25,26)(H,22,23,24)
InChIKeyFPKYWIQRCGWDDJ-UHFFFAOYSA-N
XLogP2.93
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea?
The IUPAC name of [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea (CID 118733204) is [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea.
What is the SMILES notation for [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea?
The canonical SMILES for [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea is C#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(CC(C)C)cc2)n1.
What is the InChIKey of [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea?
The InChIKey is FPKYWIQRCGWDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-4-9-27-19-22-16(14-7-5-13(6-8-14)10-12(2)3)15(11-20)17(23-19)24-25-18(21)26/h1,5-8,12H,9-10H2,2-3H3,(H3,21,25,26)(H,22,23,24).
What are the key properties of [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea?
[[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea has a molecular weight of 380.48 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea is sourced from PubChem (CID 118733204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).