(E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide

C24H31Cl2N7O4 — CID 135317479

IUPAC(E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide
SMILESCNc1ncc2c(n1)N(CCCNC(=O)/C=C/CN(C)C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C24H31Cl2N7O4/c1-27-23-29-13-15-14-33(21-19(25)16(36-4)12-17(37-5)20(21)26)24(35)32(22(15)30-23)11-7-9-28-18(34)8-6-10-31(2)3/h6,8,12-13H,7,9-11,14H2,1-5H3,(H,28,34)(H,27,29,30)/b8-6+
InChIKeyODGUJMYPUJPRKK-SOFGYWHQSA-N
MW552.46 g/mol
LogP3.41
Rot. Bonds11

About (E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide (PubChem CID 135317479) has the molecular formula C24H31Cl2N7O4 and a molecular weight of 552.46 g/mol. Its IUPAC name is (E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide
PubChem CID135317479
Molecular FormulaC24H31Cl2N7O4
Molecular Weight552.46 g/mol
Exact Mass551.18
IUPAC Name(E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide
SMILESCNc1ncc2c(n1)N(CCCNC(=O)/C=C/CN(C)C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C24H31Cl2N7O4/c1-27-23-29-13-15-14-33(21-19(25)16(36-4)12-17(37-5)20(21)26)24(35)32(22(15)30-23)11-7-9-28-18(34)8-6-10-31(2)3/h6,8,12-13H,7,9-11,14H2,1-5H3,(H,28,34)(H,27,29,30)/b8-6+
InChIKeyODGUJMYPUJPRKK-SOFGYWHQSA-N
XLogP3.41
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide (CID 135317479) is (E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide is CNc1ncc2c(n1)N(CCCNC(=O)/C=C/CN(C)C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.
What is the InChIKey of (E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is ODGUJMYPUJPRKK-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H31Cl2N7O4/c1-27-23-29-13-15-14-33(21-19(25)16(36-4)12-17(37-5)20(21)26)24(35)32(22(15)30-23)11-7-9-28-18(34)8-6-10-31(2)3/h6,8,12-13H,7,9-11,14H2,1-5H3,(H,28,34)(H,27,29,30)/b8-6+.
What are the key properties of (E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 552.46 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 135317479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).