(1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride

C29H34ClN5O3 — CID 143405420

IUPAC(1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride
SMILESC=C1C(C)=C(/N=C(/Cl)C(C)C)N(CCCCC)C(=O)N1CCCn1cnc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H34ClN5O3/c1-6-7-10-15-35-28(32-27(30)18(2)3)19(4)20(5)34(29(35)38)16-11-14-33-17-31-23-24(33)26(37)22-13-9-8-12-21(22)25(23)36/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3/b32-27+
InChIKeySXZKKQAYLJXOQL-QVAGMWBUSA-N
MW536.08 g/mol
LogP6.01
Rot. Bonds10

About (1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride

(1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride (PubChem CID 143405420) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is (1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride.

Molecular Properties

Compound Name(1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride
PubChem CID143405420
Molecular FormulaC29H34ClN5O3
Molecular Weight536.08 g/mol
Exact Mass535.24
IUPAC Name(1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride
SMILESC=C1C(C)=C(/N=C(/Cl)C(C)C)N(CCCCC)C(=O)N1CCCn1cnc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H34ClN5O3/c1-6-7-10-15-35-28(32-27(30)18(2)3)19(4)20(5)34(29(35)38)16-11-14-33-17-31-23-24(33)26(37)22-13-9-8-12-21(22)25(23)36/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3/b32-27+
InChIKeySXZKKQAYLJXOQL-QVAGMWBUSA-N
XLogP6.01
TPSA87.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.08
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione
CID 18679019
3-nonylbenzo[f]benzotriazole-4,9-dione
CID 102140623
2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione
CID 11530108
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione
CID 155528283
1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
CID 57333658
3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
CID 57333383
3-ethyl-1-methylindeno[2,1-d]pyrazol-4-one
CID 15194305
2-[3-(4,5-dichloroimidazol-1-yl)propyl]isoindole-1,3-dione
CID 2779187
1-decyl-4,5-dimethylimidazole
CID 116621792
2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide
CID 29434995
5-(2-ethylphenyl)-3-hexyl-6-(2-hydroxyphenyl)-2-methylpyrimidin-4-one
CID 69444646

Frequently Asked Questions

What is the IUPAC name of (1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride?
The IUPAC name of (1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride (CID 143405420) is (1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride.
What is the SMILES notation for (1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride?
The canonical SMILES for (1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride is C=C1C(C)=C(/N=C(/Cl)C(C)C)N(CCCCC)C(=O)N1CCCn1cnc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride?
The InChIKey is SXZKKQAYLJXOQL-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-6-7-10-15-35-28(32-27(30)18(2)3)19(4)20(5)34(29(35)38)16-11-14-33-17-31-23-24(33)26(37)22-13-9-8-12-21(22)25(23)36/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3/b32-27+.
What are the key properties of (1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride?
(1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride has a molecular weight of 536.08 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride is sourced from PubChem (CID 143405420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).