4-amino-1-[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl]phenyl]pyrimidin-2-one

C16H17N3OS — CID 170032509

IUPAC4-amino-1-[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl]phenyl]pyrimidin-2-one
SMILESC=C(SC=C(C)C)c1ccc(-n2ccc(N)nc2=O)cc1
InChIInChI=1S/C16H17N3OS/c1-11(2)10-21-12(3)13-4-6-14(7-5-13)19-9-8-15(17)18-16(19)20/h4-10H,3H2,1-2H3,(H2,17,18,20)
InChIKeyJBOIKOXRNWATOW-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.44
Rot. Bonds4

About 4-amino-1-[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl]phenyl]pyrimidin-2-one

4-amino-1-[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl]phenyl]pyrimidin-2-one (PubChem CID 170032509) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-amino-1-[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl]phenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl]phenyl]pyrimidin-2-one
PubChem CID170032509
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name4-amino-1-[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl]phenyl]pyrimidin-2-one
SMILESC=C(SC=C(C)C)c1ccc(-n2ccc(N)nc2=O)cc1
InChIInChI=1S/C16H17N3OS/c1-11(2)10-21-12(3)13-4-6-14(7-5-13)19-9-8-15(17)18-16(19)20/h4-10H,3H2,1-2H3,(H2,17,18,20)
InChIKeyJBOIKOXRNWATOW-UHFFFAOYSA-N
XLogP3.44
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl]phenyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl]phenyl]pyrimidin-2-one (CID 170032509) is 4-amino-1-[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl]phenyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl]phenyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl]phenyl]pyrimidin-2-one is C=C(SC=C(C)C)c1ccc(-n2ccc(N)nc2=O)cc1.
What is the InChIKey of 4-amino-1-[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl]phenyl]pyrimidin-2-one?
The InChIKey is JBOIKOXRNWATOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11(2)10-21-12(3)13-4-6-14(7-5-13)19-9-8-15(17)18-16(19)20/h4-10H,3H2,1-2H3,(H2,17,18,20).
What are the key properties of 4-amino-1-[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl]phenyl]pyrimidin-2-one?
4-amino-1-[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl]phenyl]pyrimidin-2-one has a molecular weight of 299.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl]phenyl]pyrimidin-2-one is sourced from PubChem (CID 170032509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).