N-[1-[[(6-aminopyrazine-2-carbonyl)amino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]quinazoline-6-carboxamide

C20H19N7O3 — CID 167914431

IUPACN-[1-[[(6-aminopyrazine-2-carbonyl)amino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]quinazoline-6-carboxamide
SMILESNc1cncc(C(=O)NCC23CC(NC(=O)c4ccc5ncncc5c4)(CO2)C3)n1
InChIInChI=1S/C20H19N7O3/c21-16-6-22-5-15(26-16)18(29)24-9-20-7-19(8-20,10-30-20)27-17(28)12-1-2-14-13(3-12)4-23-11-25-14/h1-6,11H,7-10H2,(H2,21,26)(H,24,29)(H,27,28)
InChIKeyUFFUOMZDXGLLBV-UHFFFAOYSA-N
MW405.42 g/mol
LogP0.46
Rot. Bonds5

About N-[1-[[(6-aminopyrazine-2-carbonyl)amino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]quinazoline-6-carboxamide

N-[1-[[(6-aminopyrazine-2-carbonyl)amino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]quinazoline-6-carboxamide (PubChem CID 167914431) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is N-[1-[[(6-aminopyrazine-2-carbonyl)amino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[1-[[(6-aminopyrazine-2-carbonyl)amino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]quinazoline-6-carboxamide
PubChem CID167914431
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC NameN-[1-[[(6-aminopyrazine-2-carbonyl)amino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]quinazoline-6-carboxamide
SMILESNc1cncc(C(=O)NCC23CC(NC(=O)c4ccc5ncncc5c4)(CO2)C3)n1
InChIInChI=1S/C20H19N7O3/c21-16-6-22-5-15(26-16)18(29)24-9-20-7-19(8-20,10-30-20)27-17(28)12-1-2-14-13(3-12)4-23-11-25-14/h1-6,11H,7-10H2,(H2,21,26)(H,24,29)(H,27,28)
InChIKeyUFFUOMZDXGLLBV-UHFFFAOYSA-N
XLogP0.46
TPSA145.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(6-aminopyrazine-2-carbonyl)amino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]quinazoline-6-carboxamide?
The IUPAC name of N-[1-[[(6-aminopyrazine-2-carbonyl)amino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]quinazoline-6-carboxamide (CID 167914431) is N-[1-[[(6-aminopyrazine-2-carbonyl)amino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]quinazoline-6-carboxamide.
What is the SMILES notation for N-[1-[[(6-aminopyrazine-2-carbonyl)amino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]quinazoline-6-carboxamide?
The canonical SMILES for N-[1-[[(6-aminopyrazine-2-carbonyl)amino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]quinazoline-6-carboxamide is Nc1cncc(C(=O)NCC23CC(NC(=O)c4ccc5ncncc5c4)(CO2)C3)n1.
What is the InChIKey of N-[1-[[(6-aminopyrazine-2-carbonyl)amino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]quinazoline-6-carboxamide?
The InChIKey is UFFUOMZDXGLLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3/c21-16-6-22-5-15(26-16)18(29)24-9-20-7-19(8-20,10-30-20)27-17(28)12-1-2-14-13(3-12)4-23-11-25-14/h1-6,11H,7-10H2,(H2,21,26)(H,24,29)(H,27,28).
What are the key properties of N-[1-[[(6-aminopyrazine-2-carbonyl)amino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]quinazoline-6-carboxamide?
N-[1-[[(6-aminopyrazine-2-carbonyl)amino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]quinazoline-6-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(6-aminopyrazine-2-carbonyl)amino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]quinazoline-6-carboxamide is sourced from PubChem (CID 167914431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).