1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine

C18H22BrN5 — CID 152691965

IUPAC1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncnc3[nH]c4ccc(Br)cc4c23)CC1
InChIInChI=1S/C18H22BrN5/c1-24(2)13-6-4-12(5-7-13)22-17-16-14-9-11(19)3-8-15(14)23-18(16)21-10-20-17/h3,8-10,12-13H,4-7H2,1-2H3,(H2,20,21,22,23)
InChIKeyZPTJQWJWIUWQAX-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.16
Rot. Bonds3

About 1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 152691965) has the molecular formula C18H22BrN5 and a molecular weight of 388.31 g/mol. Its IUPAC name is 1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID152691965
Molecular FormulaC18H22BrN5
Molecular Weight388.31 g/mol
Exact Mass387.11
IUPAC Name1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncnc3[nH]c4ccc(Br)cc4c23)CC1
InChIInChI=1S/C18H22BrN5/c1-24(2)13-6-4-12(5-7-13)22-17-16-14-9-11(19)3-8-15(14)23-18(16)21-10-20-17/h3,8-10,12-13H,4-7H2,1-2H3,(H2,20,21,22,23)
InChIKeyZPTJQWJWIUWQAX-UHFFFAOYSA-N
XLogP4.16
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 152691965) is 1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine is CN(C)C1CCC(Nc2ncnc3[nH]c4ccc(Br)cc4c23)CC1.
What is the InChIKey of 1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is ZPTJQWJWIUWQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5/c1-24(2)13-6-4-12(5-7-13)22-17-16-14-9-11(19)3-8-15(14)23-18(16)21-10-20-17/h3,8-10,12-13H,4-7H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 388.31 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 152691965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).