6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine

C18H17Cl2N5O3 — CID 135179910

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NC3COC3)n2)c1Cl
InChIInChI=1S/C18H17Cl2N5O3/c1-26-11-4-12(27-2)15(20)13(14(11)19)10-3-8-5-22-18(21)25-16(8)17(24-10)23-9-6-28-7-9/h3-5,9H,6-7H2,1-2H3,(H,23,24)(H2,21,22,25)
InChIKeyJOHFVXWSNGGWJH-UHFFFAOYSA-N
MW422.27 g/mol
LogP3.41
Rot. Bonds5

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 135179910) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID135179910
Molecular FormulaC18H17Cl2N5O3
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NC3COC3)n2)c1Cl
InChIInChI=1S/C18H17Cl2N5O3/c1-26-11-4-12(27-2)15(20)13(14(11)19)10-3-8-5-22-18(21)25-16(8)17(24-10)23-9-6-28-7-9/h3-5,9H,6-7H2,1-2H3,(H,23,24)(H2,21,22,25)
InChIKeyJOHFVXWSNGGWJH-UHFFFAOYSA-N
XLogP3.41
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 135179910) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NC3COC3)n2)c1Cl.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is JOHFVXWSNGGWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c1-26-11-4-12(27-2)15(20)13(14(11)19)10-3-8-5-22-18(21)25-16(8)17(24-10)23-9-6-28-7-9/h3-5,9H,6-7H2,1-2H3,(H,23,24)(H2,21,22,25).
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 422.27 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 135179910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).