N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide

C31H27N5O5 — CID 88583195

IUPACN-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide
SMILESCc1cc(/C=C/C#N)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccnc(NC(=O)c3ccccc3C=O)c2)c1
InChIInChI=1S/C31H27N5O5/c1-19(2)27-29(39)35-31(40)36(30(27)41-24-14-20(3)13-21(15-24)7-6-11-32)17-22-10-12-33-26(16-22)34-28(38)25-9-5-4-8-23(25)18-37/h4-10,12-16,18-19H,17H2,1-3H3,(H,33,34,38)(H,35,39,40)/b7-6+
InChIKeyWOJKBXDDIOJLBR-VOTSOKGWSA-N
MW549.59 g/mol
LogP4.81
Rot. Bonds9

About N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide

N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide (PubChem CID 88583195) has the molecular formula C31H27N5O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide.

Molecular Properties

Compound NameN-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide
PubChem CID88583195
Molecular FormulaC31H27N5O5
Molecular Weight549.59 g/mol
Exact Mass549.20
IUPAC NameN-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide
SMILESCc1cc(/C=C/C#N)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccnc(NC(=O)c3ccccc3C=O)c2)c1
InChIInChI=1S/C31H27N5O5/c1-19(2)27-29(39)35-31(40)36(30(27)41-24-14-20(3)13-21(15-24)7-6-11-32)17-22-10-12-33-26(16-22)34-28(38)25-9-5-4-8-23(25)18-37/h4-10,12-16,18-19H,17H2,1-3H3,(H,33,34,38)(H,35,39,40)/b7-6+
InChIKeyWOJKBXDDIOJLBR-VOTSOKGWSA-N
XLogP4.81
TPSA146.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide with MolForge

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Related Compounds

3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde
CID 59184750
CID 160682092
CID 160682092
6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 15957782
6-(3,5-dimethylphenoxy)-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 15957712
3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile
CID 149167658
6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione
CID 22256580
6-(3,5-dimethylphenoxy)-1-(2-methoxyethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 23284612
CID 161450720
CID 161450720
1-benzyl-N-(4-ethoxyphenyl)-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 66498750
1-benzyl-N-(4-methoxyphenyl)-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 66498762
1-benzyl-N-(4-chlorophenyl)-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 66495728
2-methyl-N-(4-methyl-2-pyridinyl)-5-propan-2-ylfuran-3-carboxamide
CID 146086183

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide?
The IUPAC name of N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide (CID 88583195) is N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide.
What is the SMILES notation for N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide?
The canonical SMILES for N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide is Cc1cc(/C=C/C#N)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccnc(NC(=O)c3ccccc3C=O)c2)c1.
What is the InChIKey of N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide?
The InChIKey is WOJKBXDDIOJLBR-VOTSOKGWSA-N. The full InChI is InChI=1S/C31H27N5O5/c1-19(2)27-29(39)35-31(40)36(30(27)41-24-14-20(3)13-21(15-24)7-6-11-32)17-22-10-12-33-26(16-22)34-28(38)25-9-5-4-8-23(25)18-37/h4-10,12-16,18-19H,17H2,1-3H3,(H,33,34,38)(H,35,39,40)/b7-6+.
What are the key properties of N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide?
N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide has a molecular weight of 549.59 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide is sourced from PubChem (CID 88583195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).