4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one

C27H31Cl2N7O2 — CID 58455513

IUPAC4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one
SMILESCCCCOC(CCN(C)C)c1ccc(Nc2ncc3c(N)n(-c4c(Cl)cccc4Cl)c(=O)nc3n2)cc1
InChIInChI=1S/C27H31Cl2N7O2/c1-4-5-15-38-22(13-14-35(2)3)17-9-11-18(12-10-17)32-26-31-16-19-24(30)36(27(37)34-25(19)33-26)23-20(28)7-6-8-21(23)29/h6-12,16,22H,4-5,13-15,30H2,1-3H3,(H,32,33,34,37)
InChIKeyIWPQQGOGVMWHIQ-UHFFFAOYSA-N
MW556.50 g/mol
LogP5.62
Rot. Bonds11

About 4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one

4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 58455513) has the molecular formula C27H31Cl2N7O2 and a molecular weight of 556.50 g/mol. Its IUPAC name is 4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one
PubChem CID58455513
Molecular FormulaC27H31Cl2N7O2
Molecular Weight556.50 g/mol
Exact Mass555.19
IUPAC Name4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one
SMILESCCCCOC(CCN(C)C)c1ccc(Nc2ncc3c(N)n(-c4c(Cl)cccc4Cl)c(=O)nc3n2)cc1
InChIInChI=1S/C27H31Cl2N7O2/c1-4-5-15-38-22(13-14-35(2)3)17-9-11-18(12-10-17)32-26-31-16-19-24(30)36(27(37)34-25(19)33-26)23-20(28)7-6-8-21(23)29/h6-12,16,22H,4-5,13-15,30H2,1-3H3,(H,32,33,34,37)
InChIKeyIWPQQGOGVMWHIQ-UHFFFAOYSA-N
XLogP5.62
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one (CID 58455513) is 4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one is CCCCOC(CCN(C)C)c1ccc(Nc2ncc3c(N)n(-c4c(Cl)cccc4Cl)c(=O)nc3n2)cc1.
What is the InChIKey of 4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is IWPQQGOGVMWHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N7O2/c1-4-5-15-38-22(13-14-35(2)3)17-9-11-18(12-10-17)32-26-31-16-19-24(30)36(27(37)34-25(19)33-26)23-20(28)7-6-8-21(23)29/h6-12,16,22H,4-5,13-15,30H2,1-3H3,(H,32,33,34,37).
What are the key properties of 4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one?
4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 556.50 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 58455513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).