(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

C12H17N3O6 — CID 71042189

IUPAC(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H17N3O6/c1-7-8(10(20)14-11(21)13-7)2-3-9(19)15-12(4-16,5-17)6-18/h2-3,16-18H,4-6H2,1H3,(H,15,19)(H2,13,14,20,21)/b3-2+
InChIKeyGTCVARMTAPIGQR-NSCUHMNNSA-N
MW299.28 g/mol
LogP-2.78
Rot. Bonds6

About (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (PubChem CID 71042189) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
PubChem CID71042189
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H17N3O6/c1-7-8(10(20)14-11(21)13-7)2-3-9(19)15-12(4-16,5-17)6-18/h2-3,16-18H,4-6H2,1H3,(H,15,19)(H2,13,14,20,21)/b3-2+
InChIKeyGTCVARMTAPIGQR-NSCUHMNNSA-N
XLogP-2.78
TPSA155.51 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.28
LogP ≤ 5-2.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (CID 71042189) is (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)NC(CO)(CO)CO.
What is the InChIKey of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The InChIKey is GTCVARMTAPIGQR-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-7-8(10(20)14-11(21)13-7)2-3-9(19)15-12(4-16,5-17)6-18/h2-3,16-18H,4-6H2,1H3,(H,15,19)(H2,13,14,20,21)/b3-2+.
What are the key properties of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide has a molecular weight of 299.28 g/mol, XLogP of -2.78, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 71042189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).