2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium

C21H29N6O4+ — CID 123485347

IUPAC2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium
SMILESCOCCNc1nc(-c2ccc([N+](O)(O)CCN(C)C)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H28N6O4/c1-25(2)10-11-27(29,30)16-7-5-15(6-8-16)17-13-18-19(21(28)26(3)14-23-18)20(24-17)22-9-12-31-4/h5-8,13-14,29-30H,9-12H2,1-4H3/p+1
InChIKeyKTXKMAZPLFNJBS-UHFFFAOYSA-O
MW429.50 g/mol
LogP1.70
Rot. Bonds9

About 2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium

2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium (PubChem CID 123485347) has the molecular formula C21H29N6O4+ and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium.

Molecular Properties

Compound Name2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium
PubChem CID123485347
Molecular FormulaC21H29N6O4+
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium
SMILESCOCCNc1nc(-c2ccc([N+](O)(O)CCN(C)C)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H28N6O4/c1-25(2)10-11-27(29,30)16-7-5-15(6-8-16)17-13-18-19(21(28)26(3)14-23-18)20(24-17)22-9-12-31-4/h5-8,13-14,29-30H,9-12H2,1-4H3/p+1
InChIKeyKTXKMAZPLFNJBS-UHFFFAOYSA-O
XLogP1.70
TPSA112.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium?
The IUPAC name of 2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium (CID 123485347) is 2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium.
What is the SMILES notation for 2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium?
The canonical SMILES for 2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium is COCCNc1nc(-c2ccc([N+](O)(O)CCN(C)C)cc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium?
The InChIKey is KTXKMAZPLFNJBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N6O4/c1-25(2)10-11-27(29,30)16-7-5-15(6-8-16)17-13-18-19(21(28)26(3)14-23-18)20(24-17)22-9-12-31-4/h5-8,13-14,29-30H,9-12H2,1-4H3/p+1.
What are the key properties of 2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium?
2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium has a molecular weight of 429.50 g/mol, XLogP of 1.70, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium is sourced from PubChem (CID 123485347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).