[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamic acid

C21H19N5O3 — CID 174205785

IUPAC[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamic acid
SMILESCn1c2ccncc2c2ccc(-c3cnc(OC4CC(NC(=O)O)C4)nc3)cc21
InChIInChI=1S/C21H19N5O3/c1-26-18-4-5-22-11-17(18)16-3-2-12(6-19(16)26)13-9-23-20(24-10-13)29-15-7-14(8-15)25-21(27)28/h2-6,9-11,14-15,25H,7-8H2,1H3,(H,27,28)
InChIKeyDHYYRFYQUMEUAL-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.36
Rot. Bonds4

About [3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamic acid

[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamic acid (PubChem CID 174205785) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is [3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamic acid.

Molecular Properties

Compound Name[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamic acid
PubChem CID174205785
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamic acid
SMILESCn1c2ccncc2c2ccc(-c3cnc(OC4CC(NC(=O)O)C4)nc3)cc21
InChIInChI=1S/C21H19N5O3/c1-26-18-4-5-22-11-17(18)16-3-2-12(6-19(16)26)13-9-23-20(24-10-13)29-15-7-14(8-15)25-21(27)28/h2-6,9-11,14-15,25H,7-8H2,1H3,(H,27,28)
InChIKeyDHYYRFYQUMEUAL-UHFFFAOYSA-N
XLogP3.36
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamic acid?
The IUPAC name of [3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamic acid (CID 174205785) is [3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamic acid.
What is the SMILES notation for [3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamic acid?
The canonical SMILES for [3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamic acid is Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(NC(=O)O)C4)nc3)cc21.
What is the InChIKey of [3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamic acid?
The InChIKey is DHYYRFYQUMEUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-26-18-4-5-22-11-17(18)16-3-2-12(6-19(16)26)13-9-23-20(24-10-13)29-15-7-14(8-15)25-21(27)28/h2-6,9-11,14-15,25H,7-8H2,1H3,(H,27,28).
What are the key properties of [3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamic acid?
[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamic acid has a molecular weight of 389.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]carbamic acid is sourced from PubChem (CID 174205785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).