(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C29H31FN6O3 — CID 2552453

IUPAC(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C29H31FN6O3/c1-3-5-18-34(26-27(31)35(17-4-2)29(39)32-28(26)38)24(37)16-13-21-19-36(23-9-7-6-8-10-23)33-25(21)20-11-14-22(30)15-12-20/h6-16,19H,3-5,17-18,31H2,1-2H3,(H,32,38,39)/b16-13+
InChIKeyOYJXSXBUNPRLNR-DTQAZKPQSA-N
MW530.60 g/mol
LogP4.37
Rot. Bonds10

About (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 2552453) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID2552453
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC Name(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C29H31FN6O3/c1-3-5-18-34(26-27(31)35(17-4-2)29(39)32-28(26)38)24(37)16-13-21-19-36(23-9-7-6-8-10-23)33-25(21)20-11-14-22(30)15-12-20/h6-16,19H,3-5,17-18,31H2,1-2H3,(H,32,38,39)/b16-13+
InChIKeyOYJXSXBUNPRLNR-DTQAZKPQSA-N
XLogP4.37
TPSA119.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 26185744
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-methylbut-2-enamide
CID 30659872
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-N-propylprop-2-enamide
CID 16594296
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide
CID 26205814
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide
CID 29441374
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 46820487
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9475514
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-phenylpyrazole-4-carboxamide
CID 55413295
(E)-N-butyl-N-ethyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 35744788
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-benzyl-N-butyl-6-oxopyridazine-3-carboxamide
CID 42996362
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 60590626

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 2552453) is (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is CCCCN(C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is OYJXSXBUNPRLNR-DTQAZKPQSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-3-5-18-34(26-27(31)35(17-4-2)29(39)32-28(26)38)24(37)16-13-21-19-36(23-9-7-6-8-10-23)33-25(21)20-11-14-22(30)15-12-20/h6-16,19H,3-5,17-18,31H2,1-2H3,(H,32,38,39)/b16-13+.
What are the key properties of (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 530.60 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 2552453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).