4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine

C23H22BrN5O3 — CID 178019484

IUPAC4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nc(Nc3cccc(Br)c3OC)c3ncccc3n2)c(OC)c1
InChIInChI=1S/C23H22BrN5O3/c1-30-15-10-9-14(19(12-15)31-2)13-26-23-28-17-8-5-11-25-20(17)22(29-23)27-18-7-4-6-16(24)21(18)32-3/h4-12H,13H2,1-3H3,(H2,26,27,28,29)
InChIKeyWYCMZAMMKNGXQX-UHFFFAOYSA-N
MW496.37 g/mol
LogP5.17
Rot. Bonds8

About 4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine

4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 178019484) has the molecular formula C23H22BrN5O3 and a molecular weight of 496.37 g/mol. Its IUPAC name is 4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID178019484
Molecular FormulaC23H22BrN5O3
Molecular Weight496.37 g/mol
Exact Mass495.09
IUPAC Name4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nc(Nc3cccc(Br)c3OC)c3ncccc3n2)c(OC)c1
InChIInChI=1S/C23H22BrN5O3/c1-30-15-10-9-14(19(12-15)31-2)13-26-23-28-17-8-5-11-25-20(17)22(29-23)27-18-7-4-6-16(24)21(18)32-3/h4-12H,13H2,1-3H3,(H2,26,27,28,29)
InChIKeyWYCMZAMMKNGXQX-UHFFFAOYSA-N
XLogP5.17
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.37
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine (CID 178019484) is 4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine is COc1ccc(CNc2nc(Nc3cccc(Br)c3OC)c3ncccc3n2)c(OC)c1.
What is the InChIKey of 4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is WYCMZAMMKNGXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O3/c1-30-15-10-9-14(19(12-15)31-2)13-26-23-28-17-8-5-11-25-20(17)22(29-23)27-18-7-4-6-16(24)21(18)32-3/h4-12H,13H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 496.37 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 178019484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).