N-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide

C29H27F2N7O5 — CID 137256216

IUPACN-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
SMILES[H]/N=C/C=C1\NC=C(NC(=O)N(C)C)C=C1Oc1ccc(NC(=O)c2cn(CC)c(=O)n(-c3ccc(F)cc3)c2=O)cc1F
InChIInChI=1S/C29H27F2N7O5/c1-4-37-16-21(27(40)38(29(37)42)20-8-5-17(30)6-9-20)26(39)34-18-7-10-24(22(31)13-18)43-25-14-19(35-28(41)36(2)3)15-33-23(25)11-12-32/h5-16,32-33H,4H2,1-3H3,(H,34,39)(H,35,41)/b23-11-,32-12+
InChIKeyWHILHBPZNIFELJ-RCMAIQJFSA-N
MW591.58 g/mol
LogP3.06
Rot. Bonds8

About N-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide

N-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 137256216) has the molecular formula C29H27F2N7O5 and a molecular weight of 591.58 g/mol. Its IUPAC name is N-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
PubChem CID137256216
Molecular FormulaC29H27F2N7O5
Molecular Weight591.58 g/mol
Exact Mass591.20
IUPAC NameN-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
SMILES[H]/N=C/C=C1\NC=C(NC(=O)N(C)C)C=C1Oc1ccc(NC(=O)c2cn(CC)c(=O)n(-c3ccc(F)cc3)c2=O)cc1F
InChIInChI=1S/C29H27F2N7O5/c1-4-37-16-21(27(40)38(29(37)42)20-8-5-17(30)6-9-20)26(39)34-18-7-10-24(22(31)13-18)43-25-14-19(35-28(41)36(2)3)15-33-23(25)11-12-32/h5-16,32-33H,4H2,1-3H3,(H,34,39)(H,35,41)/b23-11-,32-12+
InChIKeyWHILHBPZNIFELJ-RCMAIQJFSA-N
XLogP3.06
TPSA150.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.58
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of N-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide (CID 137256216) is N-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide is [H]/N=C/C=C1\NC=C(NC(=O)N(C)C)C=C1Oc1ccc(NC(=O)c2cn(CC)c(=O)n(-c3ccc(F)cc3)c2=O)cc1F.
What is the InChIKey of N-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is WHILHBPZNIFELJ-RCMAIQJFSA-N. The full InChI is InChI=1S/C29H27F2N7O5/c1-4-37-16-21(27(40)38(29(37)42)20-8-5-17(30)6-9-20)26(39)34-18-7-10-24(22(31)13-18)43-25-14-19(35-28(41)36(2)3)15-33-23(25)11-12-32/h5-16,32-33H,4H2,1-3H3,(H,34,39)(H,35,41)/b23-11-,32-12+.
What are the key properties of N-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?
N-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 591.58 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 137256216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).