1,3-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2,6-dioxopyrimidine-5-carbonitrile

C13H18N4O3S — CID 133408511

IUPAC1,3-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(SCCN2CCOCC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C13H18N4O3S/c1-15-11(18)10(9-14)12(16(2)13(15)19)21-8-5-17-3-6-20-7-4-17/h3-8H2,1-2H3
InChIKeyZCWHSLHHHKDKRN-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.62
Rot. Bonds4

About 1,3-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2,6-dioxopyrimidine-5-carbonitrile

1,3-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133408511) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1,3-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133408511
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name1,3-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(SCCN2CCOCC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C13H18N4O3S/c1-15-11(18)10(9-14)12(16(2)13(15)19)21-8-5-17-3-6-20-7-4-17/h3-8H2,1-2H3
InChIKeyZCWHSLHHHKDKRN-UHFFFAOYSA-N
XLogP-0.62
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2,6-dioxopyrimidine-5-carbonitrile (CID 133408511) is 1,3-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(SCCN2CCOCC2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is ZCWHSLHHHKDKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-15-11(18)10(9-14)12(16(2)13(15)19)21-8-5-17-3-6-20-7-4-17/h3-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2,6-dioxopyrimidine-5-carbonitrile?
1,3-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 310.38 g/mol, XLogP of -0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133408511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).