3-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-1-prop-2-enylpyrimidine-2,4-dione

C12H13N5O4 — CID 91177048

IUPAC3-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1ccc(=O)n(Nc2c[nH]c(=O)n(C)c2=O)c1=O
InChIInChI=1S/C12H13N5O4/c1-3-5-16-6-4-9(18)17(12(16)21)14-8-7-13-11(20)15(2)10(8)19/h3-4,6-7,14H,1,5H2,2H3,(H,13,20)
InChIKeyRFVQTUVMZIZLRG-UHFFFAOYSA-N
MW291.27 g/mol
LogP-1.54
Rot. Bonds4

About 3-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-1-prop-2-enylpyrimidine-2,4-dione

3-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 91177048) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID91177048
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name3-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1ccc(=O)n(Nc2c[nH]c(=O)n(C)c2=O)c1=O
InChIInChI=1S/C12H13N5O4/c1-3-5-16-6-4-9(18)17(12(16)21)14-8-7-13-11(20)15(2)10(8)19/h3-4,6-7,14H,1,5H2,2H3,(H,13,20)
InChIKeyRFVQTUVMZIZLRG-UHFFFAOYSA-N
XLogP-1.54
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 3-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-1-prop-2-enylpyrimidine-2,4-dione (CID 91177048) is 3-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1ccc(=O)n(Nc2c[nH]c(=O)n(C)c2=O)c1=O.
What is the InChIKey of 3-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is RFVQTUVMZIZLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-3-5-16-6-4-9(18)17(12(16)21)14-8-7-13-11(20)15(2)10(8)19/h3-4,6-7,14H,1,5H2,2H3,(H,13,20).
What are the key properties of 3-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-1-prop-2-enylpyrimidine-2,4-dione?
3-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 291.27 g/mol, XLogP of -1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 91177048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).