1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile

C12H13N5O2S — CID 133272617

IUPAC1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1ncc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)s1
InChIInChI=1S/C12H13N5O2S/c1-7-14-5-8(20-7)6-15-10-9(4-13)11(18)17(3)12(19)16(10)2/h5,15H,6H2,1-3H3
InChIKeyCRAITSWLTSRTRE-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.33
Rot. Bonds3

About 1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile

1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133272617) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133272617
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1ncc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)s1
InChIInChI=1S/C12H13N5O2S/c1-7-14-5-8(20-7)6-15-10-9(4-13)11(18)17(3)12(19)16(10)2/h5,15H,6H2,1-3H3
InChIKeyCRAITSWLTSRTRE-UHFFFAOYSA-N
XLogP0.33
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile (CID 133272617) is 1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile is Cc1ncc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)s1.
What is the InChIKey of 1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is CRAITSWLTSRTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-7-14-5-8(20-7)6-15-10-9(4-13)11(18)17(3)12(19)16(10)2/h5,15H,6H2,1-3H3.
What are the key properties of 1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile?
1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 291.34 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133272617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).