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

C19H19Cl2N5O3 — CID 135179900

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCC3COC3)n2)c1Cl
InChIInChI=1S/C19H19Cl2N5O3/c1-27-12-4-13(28-2)16(21)14(15(12)20)11-3-10-6-24-19(22)26-17(10)18(25-11)23-5-9-7-29-8-9/h3-4,6,9H,5,7-8H2,1-2H3,(H,23,25)(H2,22,24,26)
InChIKeyPHIQSATVANCWFJ-UHFFFAOYSA-N
MW436.30 g/mol
LogP3.66
Rot. Bonds6

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

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 135179900) has the molecular formula C19H19Cl2N5O3 and a molecular weight of 436.30 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID135179900
Molecular FormulaC19H19Cl2N5O3
Molecular Weight436.30 g/mol
Exact Mass435.09
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCC3COC3)n2)c1Cl
InChIInChI=1S/C19H19Cl2N5O3/c1-27-12-4-13(28-2)16(21)14(15(12)20)11-3-10-6-24-19(22)26-17(10)18(25-11)23-5-9-7-29-8-9/h3-4,6,9H,5,7-8H2,1-2H3,(H,23,25)(H2,22,24,26)
InChIKeyPHIQSATVANCWFJ-UHFFFAOYSA-N
XLogP3.66
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 53.66
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-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 135179900) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)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-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCC3COC3)n2)c1Cl.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is PHIQSATVANCWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O3/c1-27-12-4-13(28-2)16(21)14(15(12)20)11-3-10-6-24-19(22)26-17(10)18(25-11)23-5-9-7-29-8-9/h3-4,6,9H,5,7-8H2,1-2H3,(H,23,25)(H2,22,24,26).
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 436.30 g/mol, XLogP of 3.66, 6 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-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 135179900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).