N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide

C18H18N4O4 — CID 174324078

IUPACN-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1c(NCC#Cc2cccc(O)c2)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C18H18N4O4/c1-4-14(24)20-15-16(21(2)18(26)22(3)17(15)25)19-10-6-8-12-7-5-9-13(23)11-12/h4-5,7,9,11,19,23H,1,10H2,2-3H3,(H,20,24)
InChIKeyNOFVRFLMLIBCGE-UHFFFAOYSA-N
MW354.37 g/mol
LogP0.38
Rot. Bonds4

About N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide

N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide (PubChem CID 174324078) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide
PubChem CID174324078
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC NameN-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1c(NCC#Cc2cccc(O)c2)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C18H18N4O4/c1-4-14(24)20-15-16(21(2)18(26)22(3)17(15)25)19-10-6-8-12-7-5-9-13(23)11-12/h4-5,7,9,11,19,23H,1,10H2,2-3H3,(H,20,24)
InChIKeyNOFVRFLMLIBCGE-UHFFFAOYSA-N
XLogP0.38
TPSA105.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]prop-2-ynamide
CID 174323752
N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide
CID 174323753
N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide
CID 146283065
N-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide
CID 174324092
3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide
CID 146283110
3-(3-chloroprop-1-ynyl)phenol
CID 91875199
8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione
CID 146283118
N-(4-hydroxy-2,6-dimethylphenyl)prop-2-enamide
CID 151343471
N-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide
CID 174324067
benzene-1,3-diol;hexakis(prop-2-enoic acid)
CID 158588762
N-(2,6-dibromophenyl)prop-2-enamide
CID 107598601
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide
CID 146283134

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide?
The IUPAC name of N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide (CID 174324078) is N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide is C=CC(=O)Nc1c(NCC#Cc2cccc(O)c2)n(C)c(=O)n(C)c1=O.
What is the InChIKey of N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide?
The InChIKey is NOFVRFLMLIBCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-4-14(24)20-15-16(21(2)18(26)22(3)17(15)25)19-10-6-8-12-7-5-9-13(23)11-12/h4-5,7,9,11,19,23H,1,10H2,2-3H3,(H,20,24).
What are the key properties of N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide?
N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide has a molecular weight of 354.37 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 174324078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).