N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine

C17H18N4O — CID 10589889

IUPACN-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIInChI=1S/C17H18N4O/c1-22-12-6-4-5-11(9-12)20-16-15-13-7-2-3-8-14(13)21-17(15)19-10-18-16/h4-6,9-10H,2-3,7-8H2,1H3,(H2,18,19,20,21)
InChIKeyQBWMZVFWLZJROU-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.59
Rot. Bonds3

About N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine

N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine (PubChem CID 10589889) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine
PubChem CID10589889
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC NameN-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIInChI=1S/C17H18N4O/c1-22-12-6-4-5-11(9-12)20-16-15-13-7-2-3-8-14(13)21-17(15)19-10-18-16/h4-6,9-10H,2-3,7-8H2,1H3,(H2,18,19,20,21)
InChIKeyQBWMZVFWLZJROU-UHFFFAOYSA-N
XLogP3.59
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Pki-166
CID 6918403
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
Meriolin 3
CID 23727981
Meriolin 5
CID 23727982
Anisiflupurin
CID 25169483
(S)-3-(2-methyl-4-(5-methyl-7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperazine-1-carboxamido)phenyl dimethylcarbamate
CID 44543080
N-(3-methoxyphenyl)quinazolin-4-amine
CID 712193
N-benzyl-7-methoxyquinazolin-4-amine
CID 5328032
7-methoxy-N-phenylquinazolin-4-amine
CID 5328190
N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine
CID 5328397
2,4-Disubstituted Pyrimidine 2f
CID 5329419
6-(4-methoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538782

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine (CID 10589889) is N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine is COc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1.
What is the InChIKey of N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is QBWMZVFWLZJROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-22-12-6-4-5-11(9-12)20-16-15-13-7-2-3-8-14(13)21-17(15)19-10-18-16/h4-6,9-10H,2-3,7-8H2,1H3,(H2,18,19,20,21).
What are the key properties of N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine?
N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 294.36 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 10589889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).