N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine

C16H21N5O — CID 3799067

IUPACN-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc2[nH]c3c(NCCCN(C)C)ncnc3c2c1
InChIInChI=1S/C16H21N5O/c1-21(2)8-4-7-17-16-15-14(18-10-19-16)12-9-11(22-3)5-6-13(12)20-15/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,17,18,19)
InChIKeyLTNSLRIMMBKKQP-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.48
Rot. Bonds6

About N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine

N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 3799067) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID3799067
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC NameN-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc2[nH]c3c(NCCCN(C)C)ncnc3c2c1
InChIInChI=1S/C16H21N5O/c1-21(2)8-4-7-17-16-15-14(18-10-19-16)12-9-11(22-3)5-6-13(12)20-15/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,17,18,19)
InChIKeyLTNSLRIMMBKKQP-UHFFFAOYSA-N
XLogP2.48
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 943137
8-methoxy-N-[2-(2-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 939389
1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one
CID 2022681
N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 106537368
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
CID 2009604
N-(6,8-dimethoxyquinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 10589528
8-ethoxy-N-(2-morpholin-4-ium-4-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 7688906
N-pentyl-5H-pyrimido[5,4-b]indol-4-amine
CID 2018302
N-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine
CID 939062
2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile
CID 3750166
methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714938
N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine
CID 106538289

Frequently Asked Questions

What is the IUPAC name of N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine (CID 3799067) is N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine is COc1ccc2[nH]c3c(NCCCN(C)C)ncnc3c2c1.
What is the InChIKey of N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is LTNSLRIMMBKKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-21(2)8-4-7-17-16-15-14(18-10-19-16)12-9-11(22-3)5-6-13(12)20-15/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,17,18,19).
What are the key properties of N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 299.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 3799067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).