butyl N-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]-1,3-benzoxazol-5-yl]-N-methylcarbamate

C22H24N6O3 — CID 177158902

IUPACbutyl N-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]-1,3-benzoxazol-5-yl]-N-methylcarbamate
SMILESCCCCOC(=O)N(C)c1ccc2oc(-c3cnc(NC)c4cnc(N)cc34)nc2c1
InChIInChI=1S/C22H24N6O3/c1-4-5-8-30-22(29)28(3)13-6-7-18-17(9-13)27-21(31-18)16-12-26-20(24-2)15-11-25-19(23)10-14(15)16/h6-7,9-12H,4-5,8H2,1-3H3,(H2,23,25)(H,24,26)
InChIKeySSEZDYKLDWFWAL-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.43
Rot. Bonds6

About butyl N-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]-1,3-benzoxazol-5-yl]-N-methylcarbamate

butyl N-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]-1,3-benzoxazol-5-yl]-N-methylcarbamate (PubChem CID 177158902) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is butyl N-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]-1,3-benzoxazol-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebutyl N-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]-1,3-benzoxazol-5-yl]-N-methylcarbamate
PubChem CID177158902
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Namebutyl N-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]-1,3-benzoxazol-5-yl]-N-methylcarbamate
SMILESCCCCOC(=O)N(C)c1ccc2oc(-c3cnc(NC)c4cnc(N)cc34)nc2c1
InChIInChI=1S/C22H24N6O3/c1-4-5-8-30-22(29)28(3)13-6-7-18-17(9-13)27-21(31-18)16-12-26-20(24-2)15-11-25-19(23)10-14(15)16/h6-7,9-12H,4-5,8H2,1-3H3,(H2,23,25)(H,24,26)
InChIKeySSEZDYKLDWFWAL-UHFFFAOYSA-N
XLogP4.43
TPSA119.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 butyl N-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]-1,3-benzoxazol-5-yl]-N-methylcarbamate?
The IUPAC name of butyl N-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]-1,3-benzoxazol-5-yl]-N-methylcarbamate (CID 177158902) is butyl N-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]-1,3-benzoxazol-5-yl]-N-methylcarbamate.
What is the SMILES notation for butyl N-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]-1,3-benzoxazol-5-yl]-N-methylcarbamate?
The canonical SMILES for butyl N-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]-1,3-benzoxazol-5-yl]-N-methylcarbamate is CCCCOC(=O)N(C)c1ccc2oc(-c3cnc(NC)c4cnc(N)cc34)nc2c1.
What is the InChIKey of butyl N-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]-1,3-benzoxazol-5-yl]-N-methylcarbamate?
The InChIKey is SSEZDYKLDWFWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-4-5-8-30-22(29)28(3)13-6-7-18-17(9-13)27-21(31-18)16-12-26-20(24-2)15-11-25-19(23)10-14(15)16/h6-7,9-12H,4-5,8H2,1-3H3,(H2,23,25)(H,24,26).
What are the key properties of butyl N-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]-1,3-benzoxazol-5-yl]-N-methylcarbamate?
butyl N-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]-1,3-benzoxazol-5-yl]-N-methylcarbamate has a molecular weight of 420.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]-1,3-benzoxazol-5-yl]-N-methylcarbamate is sourced from PubChem (CID 177158902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).