N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

C16H17N3O5 — CID 123218685

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C16H17N3O5/c1-9-11(15(23)19-16(24)18-9)3-5-14(22)17-7-6-10-2-4-12(20)13(21)8-10/h2-5,8,20-21H,6-7H2,1H3,(H,17,22)(H2,18,19,23,24)
InChIKeySILOGAXRVLSASV-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.15
Rot. Bonds5

About N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (PubChem CID 123218685) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
PubChem CID123218685
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C16H17N3O5/c1-9-11(15(23)19-16(24)18-9)3-5-14(22)17-7-6-10-2-4-12(20)13(21)8-10/h2-5,8,20-21H,6-7H2,1H3,(H,17,22)(H2,18,19,23,24)
InChIKeySILOGAXRVLSASV-UHFFFAOYSA-N
XLogP0.15
TPSA135.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Caffeoyltyramine
CID 9994897
N-Acetyldopamine
CID 100526
N-Arachidonoyl dopamine
CID 5282105
N-Caffeoyldopamine
CID 10171904
Tyrphostin AG 698
CID 5328773
3-(3,4-Dihydroxyphenyl)-N-phenethylpropenamide, (E)-
CID 11391937
N-Octanoyl dopamine
CID 16389464
5-Acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-2(1H)-pyrimidinone
CID 2939238
(5Z,8Z,11Z,14Z,17Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-5,8,11,14,17-pentaenamide
CID 11247615
2-(3,4-dihydroxyphenyl)-6-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
CID 23625672
(E)-3-(3,4-dihydroxyphenyl)-N-undecylprop-2-enamide
CID 25022446
(6Z,9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-6,9,12-trienamide
CID 16759347

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (CID 123218685) is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The InChIKey is SILOGAXRVLSASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-9-11(15(23)19-16(24)18-9)3-5-14(22)17-7-6-10-2-4-12(20)13(21)8-10/h2-5,8,20-21H,6-7H2,1H3,(H,17,22)(H2,18,19,23,24).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide has a molecular weight of 331.33 g/mol, XLogP of 0.15, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 123218685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).