6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine

C19H22BrN5O3 — CID 44531536

IUPAC6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2c(C)nc3nc(N)nc(N)c3c2C)c(Br)c(OC)c1OC
InChIInChI=1S/C19H22BrN5O3/c1-8-11(9(2)23-18-13(8)17(21)24-19(22)25-18)6-10-7-12(26-3)15(27-4)16(28-5)14(10)20/h7H,6H2,1-5H3,(H4,21,22,23,24,25)
InChIKeyOCDMVJKCTRTJSD-UHFFFAOYSA-N
MW448.32 g/mol
LogP3.19
Rot. Bonds5

About 6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine

6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine (PubChem CID 44531536) has the molecular formula C19H22BrN5O3 and a molecular weight of 448.32 g/mol. Its IUPAC name is 6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
PubChem CID44531536
Molecular FormulaC19H22BrN5O3
Molecular Weight448.32 g/mol
Exact Mass447.09
IUPAC Name6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2c(C)nc3nc(N)nc(N)c3c2C)c(Br)c(OC)c1OC
InChIInChI=1S/C19H22BrN5O3/c1-8-11(9(2)23-18-13(8)17(21)24-19(22)25-18)6-10-7-12(26-3)15(27-4)16(28-5)14(10)20/h7H,6H2,1-5H3,(H4,21,22,23,24,25)
InChIKeyOCDMVJKCTRTJSD-UHFFFAOYSA-N
XLogP3.19
TPSA118.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine (CID 44531536) is 6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine is COc1cc(Cc2c(C)nc3nc(N)nc(N)c3c2C)c(Br)c(OC)c1OC.
What is the InChIKey of 6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is OCDMVJKCTRTJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O3/c1-8-11(9(2)23-18-13(8)17(21)24-19(22)25-18)6-10-7-12(26-3)15(27-4)16(28-5)14(10)20/h7H,6H2,1-5H3,(H4,21,22,23,24,25).
What are the key properties of 6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine?
6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 448.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 44531536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).