6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine

C18H19F2N5O3 — CID 139395868

IUPAC6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOCCNc1nc(-c2c(F)c(OC)cc(OC)c2F)cc2cnc(N)nc12
InChIInChI=1S/C18H19F2N5O3/c1-26-5-4-22-17-16-9(8-23-18(21)25-16)6-10(24-17)13-14(19)11(27-2)7-12(28-3)15(13)20/h6-8H,4-5H2,1-3H3,(H,22,24)(H2,21,23,25)
InChIKeyWRDHLKJKKLQZDV-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.63
Rot. Bonds7

About 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine

6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 139395868) has the molecular formula C18H19F2N5O3 and a molecular weight of 391.38 g/mol. Its IUPAC name is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID139395868
Molecular FormulaC18H19F2N5O3
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOCCNc1nc(-c2c(F)c(OC)cc(OC)c2F)cc2cnc(N)nc12
InChIInChI=1S/C18H19F2N5O3/c1-26-5-4-22-17-16-9(8-23-18(21)25-16)6-10(24-17)13-14(19)11(27-2)7-12(28-3)15(13)20/h6-8H,4-5H2,1-3H3,(H,22,24)(H2,21,23,25)
InChIKeyWRDHLKJKKLQZDV-UHFFFAOYSA-N
XLogP2.63
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 139395868) is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine is COCCNc1nc(-c2c(F)c(OC)cc(OC)c2F)cc2cnc(N)nc12.
What is the InChIKey of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is WRDHLKJKKLQZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O3/c1-26-5-4-22-17-16-9(8-23-18(21)25-16)6-10(24-17)13-14(19)11(27-2)7-12(28-3)15(13)20/h6-8H,4-5H2,1-3H3,(H,22,24)(H2,21,23,25).
What are the key properties of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 391.38 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 139395868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).