(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile

C14H13N5O3S — CID 9334817

IUPAC(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile
SMILESCc1nc(/C=C(\C#N)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cs1
InChIInChI=1S/C14H13N5O3S/c1-7-17-9(6-23-7)4-8(5-15)11(20)10-12(16)18(2)14(22)19(3)13(10)21/h4,6H,16H2,1-3H3/b8-4+
InChIKeyOEUHMVBMFYTGLR-XBXARRHUSA-N
MW331.36 g/mol
LogP0.22
Rot. Bonds3

About (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile

(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile (PubChem CID 9334817) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile
PubChem CID9334817
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Name(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile
SMILESCc1nc(/C=C(\C#N)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cs1
InChIInChI=1S/C14H13N5O3S/c1-7-17-9(6-23-7)4-8(5-15)11(20)10-12(16)18(2)14(22)19(3)13(10)21/h4,6H,16H2,1-3H3/b8-4+
InChIKeyOEUHMVBMFYTGLR-XBXARRHUSA-N
XLogP0.22
TPSA123.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 9334556
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 9334772
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 9334504
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9334578
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 9334824
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile
CID 9334776
6-amino-1,3-dimethyl-5-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoyl]pyrimidine-2,4-dione
CID 86865451
6-amino-1,3-dimethyl-5-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetyl]pyrimidine-2,4-dione
CID 30721642
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 9334735
3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile
CID 2363689
3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one
CID 71356711
(E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 91864729

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile (CID 9334817) is (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile is Cc1nc(/C=C(\C#N)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cs1.
What is the InChIKey of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile?
The InChIKey is OEUHMVBMFYTGLR-XBXARRHUSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-7-17-9(6-23-7)4-8(5-15)11(20)10-12(16)18(2)14(22)19(3)13(10)21/h4,6H,16H2,1-3H3/b8-4+.
What are the key properties of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile?
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile has a molecular weight of 331.36 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 9334817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).