1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine

C21H25Cl2N5O2S — CID 139451110

IUPAC1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(C(N)CCN(C)C)n2)c1Cl
InChIInChI=1S/C21H25Cl2N5O2S/c1-28(2)7-6-12(24)20-19-11(10-25-21(27-19)31-5)8-13(26-20)16-17(22)14(29-3)9-15(30-4)18(16)23/h8-10,12H,6-7,24H2,1-5H3
InChIKeyRAVOOMFCKMBRIB-UHFFFAOYSA-N
MW482.44 g/mol
LogP4.69
Rot. Bonds8

About 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine

1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 139451110) has the molecular formula C21H25Cl2N5O2S and a molecular weight of 482.44 g/mol. Its IUPAC name is 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound Name1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID139451110
Molecular FormulaC21H25Cl2N5O2S
Molecular Weight482.44 g/mol
Exact Mass481.11
IUPAC Name1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(C(N)CCN(C)C)n2)c1Cl
InChIInChI=1S/C21H25Cl2N5O2S/c1-28(2)7-6-12(24)20-19-11(10-25-21(27-19)31-5)8-13(26-20)16-17(22)14(29-3)9-15(30-4)18(16)23/h8-10,12H,6-7,24H2,1-5H3
InChIKeyRAVOOMFCKMBRIB-UHFFFAOYSA-N
XLogP4.69
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine (CID 139451110) is 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine is COc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(C(N)CCN(C)C)n2)c1Cl.
What is the InChIKey of 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is RAVOOMFCKMBRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O2S/c1-28(2)7-6-12(24)20-19-11(10-25-21(27-19)31-5)8-13(26-20)16-17(22)14(29-3)9-15(30-4)18(16)23/h8-10,12H,6-7,24H2,1-5H3.
What are the key properties of 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine?
1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 482.44 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 139451110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).