4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C16H18N4O3S — CID 95620024

IUPAC4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NCC[S@@](=O)Cc2ccccc2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C16H18N4O3S/c1-19-14(13(10-17)15(21)20(2)16(19)22)18-8-9-24(23)11-12-6-4-3-5-7-12/h3-7,18H,8-9,11H2,1-2H3/t24-/m1/s1
InChIKeyDJUHNVHFYVPGRR-XMMPIXPASA-N
MW346.41 g/mol
LogP0.32
Rot. Bonds6

About 4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 95620024) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID95620024
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NCC[S@@](=O)Cc2ccccc2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C16H18N4O3S/c1-19-14(13(10-17)15(21)20(2)16(19)22)18-8-9-24(23)11-12-6-4-3-5-7-12/h3-7,18H,8-9,11H2,1-2H3/t24-/m1/s1
InChIKeyDJUHNVHFYVPGRR-XMMPIXPASA-N
XLogP0.32
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 95620024) is 4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(NCC[S@@](=O)Cc2ccccc2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is DJUHNVHFYVPGRR-XMMPIXPASA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-19-14(13(10-17)15(21)20(2)16(19)22)18-8-9-24(23)11-12-6-4-3-5-7-12/h3-7,18H,8-9,11H2,1-2H3/t24-/m1/s1.
What are the key properties of 4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 346.41 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 95620024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).