methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate

C17H21N5O2 — CID 71714938

IUPACmethyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1ncnc(NCCCN(C)C)c12
InChIInChI=1S/C17H21N5O2/c1-22(2)8-4-7-18-15-14-12-6-5-11(17(23)24-3)9-13(12)21-16(14)20-10-19-15/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,20,21)
InChIKeyHWGUBGYYDJWZSU-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.26
Rot. Bonds6

About methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 71714938) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID71714938
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Namemethyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1ncnc(NCCCN(C)C)c12
InChIInChI=1S/C17H21N5O2/c1-22(2)8-4-7-18-15-14-12-6-5-11(17(23)24-3)9-13(12)21-16(14)20-10-19-15/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,20,21)
InChIKeyHWGUBGYYDJWZSU-UHFFFAOYSA-N
XLogP2.26
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 71714938) is methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1ncnc(NCCCN(C)C)c12.
What is the InChIKey of methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is HWGUBGYYDJWZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-22(2)8-4-7-18-15-14-12-6-5-11(17(23)24-3)9-13(12)21-16(14)20-10-19-15/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,20,21).
What are the key properties of methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 327.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 71714938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).