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

C21H23Cl2N5O3 — CID 135179912

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCC3CCOCC3)n2)c1Cl
InChIInChI=1S/C21H23Cl2N5O3/c1-29-14-8-15(30-2)18(23)16(17(14)22)13-7-12-10-26-21(24)28-19(12)20(27-13)25-9-11-3-5-31-6-4-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,25,27)(H2,24,26,28)
InChIKeySLSPRRDSUYYFSS-UHFFFAOYSA-N
MW464.35 g/mol
LogP4.44
Rot. Bonds6

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

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 135179912) has the molecular formula C21H23Cl2N5O3 and a molecular weight of 464.35 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID135179912
Molecular FormulaC21H23Cl2N5O3
Molecular Weight464.35 g/mol
Exact Mass463.12
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCC3CCOCC3)n2)c1Cl
InChIInChI=1S/C21H23Cl2N5O3/c1-29-14-8-15(30-2)18(23)16(17(14)22)13-7-12-10-26-21(24)28-19(12)20(27-13)25-9-11-3-5-31-6-4-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,25,27)(H2,24,26,28)
InChIKeySLSPRRDSUYYFSS-UHFFFAOYSA-N
XLogP4.44
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 54.44
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-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 135179912) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCC3CCOCC3)n2)c1Cl.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is SLSPRRDSUYYFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O3/c1-29-14-8-15(30-2)18(23)16(17(14)22)13-7-12-10-26-21(24)28-19(12)20(27-13)25-9-11-3-5-31-6-4-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,25,27)(H2,24,26,28).
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 464.35 g/mol, XLogP of 4.44, 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-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 135179912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).