6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine

C16H16ClN5O2 — CID 135180154

IUPAC6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(N)n2)c1C
InChIInChI=1S/C16H16ClN5O2/c1-7-10(23-2)5-11(24-3)13(17)12(7)9-4-8-6-20-16(19)22-14(8)15(18)21-9/h4-6H,1-3H3,(H2,18,21)(H2,19,20,22)
InChIKeyTYSIHBQQQQPPKE-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.84
Rot. Bonds3

About 6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine

6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 135180154) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is 6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID135180154
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(N)n2)c1C
InChIInChI=1S/C16H16ClN5O2/c1-7-10(23-2)5-11(24-3)13(17)12(7)9-4-8-6-20-16(19)22-14(8)15(18)21-9/h4-6H,1-3H3,(H2,18,21)(H2,19,20,22)
InChIKeyTYSIHBQQQQPPKE-UHFFFAOYSA-N
XLogP2.84
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 135180154) is 6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(N)n2)c1C.
What is the InChIKey of 6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is TYSIHBQQQQPPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-7-10(23-2)5-11(24-3)13(17)12(7)9-4-8-6-20-16(19)22-14(8)15(18)21-9/h4-6H,1-3H3,(H2,18,21)(H2,19,20,22).
What are the key properties of 6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 345.79 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 135180154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).