2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

C21H19N7O2 — CID 58448560

IUPAC2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILES[C-]#[N+]c1cn2cc(C(=O)Cc3cccc(C4(C)CC(=O)N(C)C(N)=N4)c3)ncc2n1
InChIInChI=1S/C21H19N7O2/c1-21(9-19(30)27(3)20(22)26-21)14-6-4-5-13(7-14)8-16(29)15-11-28-12-17(23-2)25-18(28)10-24-15/h4-7,10-12H,8-9H2,1,3H3,(H2,22,26)
InChIKeyNMLHKSBWRTWJBJ-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.10
Rot. Bonds4

About 2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 58448560) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID58448560
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILES[C-]#[N+]c1cn2cc(C(=O)Cc3cccc(C4(C)CC(=O)N(C)C(N)=N4)c3)ncc2n1
InChIInChI=1S/C21H19N7O2/c1-21(9-19(30)27(3)20(22)26-21)14-6-4-5-13(7-14)8-16(29)15-11-28-12-17(23-2)25-18(28)10-24-15/h4-7,10-12H,8-9H2,1,3H3,(H2,22,26)
InChIKeyNMLHKSBWRTWJBJ-UHFFFAOYSA-N
XLogP2.10
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 58448560) is 2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is [C-]#[N+]c1cn2cc(C(=O)Cc3cccc(C4(C)CC(=O)N(C)C(N)=N4)c3)ncc2n1.
What is the InChIKey of 2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is NMLHKSBWRTWJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-21(9-19(30)27(3)20(22)26-21)14-6-4-5-13(7-14)8-16(29)15-11-28-12-17(23-2)25-18(28)10-24-15/h4-7,10-12H,8-9H2,1,3H3,(H2,22,26).
What are the key properties of 2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 401.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 58448560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).