3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C23H32Cl2N6O3 — CID 73265276

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN(CC)CCCCNc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C23H32Cl2N6O3/c1-6-30(7-2)11-9-8-10-26-22-27-13-15-14-31(23(32)29(3)21(15)28-22)20-18(24)16(33-4)12-17(34-5)19(20)25/h12-13H,6-11,14H2,1-5H3,(H,26,27,28)
InChIKeyNHOUHWHGHAFDOP-UHFFFAOYSA-N
MW511.45 g/mol
LogP4.91
Rot. Bonds11

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 73265276) has the molecular formula C23H32Cl2N6O3 and a molecular weight of 511.45 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID73265276
Molecular FormulaC23H32Cl2N6O3
Molecular Weight511.45 g/mol
Exact Mass510.19
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN(CC)CCCCNc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C23H32Cl2N6O3/c1-6-30(7-2)11-9-8-10-26-22-27-13-15-14-31(23(32)29(3)21(15)28-22)20-18(24)16(33-4)12-17(34-5)19(20)25/h12-13H,6-11,14H2,1-5H3,(H,26,27,28)
InChIKeyNHOUHWHGHAFDOP-UHFFFAOYSA-N
XLogP4.91
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 73265276) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CCN(CC)CCCCNc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is NHOUHWHGHAFDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32Cl2N6O3/c1-6-30(7-2)11-9-8-10-26-22-27-13-15-14-31(23(32)29(3)21(15)28-22)20-18(24)16(33-4)12-17(34-5)19(20)25/h12-13H,6-11,14H2,1-5H3,(H,26,27,28).
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 511.45 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 73265276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).