methyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate

C9H13ClN4O2 — CID 2781563

IUPACmethyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(NC(C)C)nc1N
InChIInChI=1S/C9H13ClN4O2/c1-4(2)12-8-6(10)13-5(7(11)14-8)9(15)16-3/h4H,1-3H3,(H3,11,12,14)
InChIKeyQGQKHPYCZAYLKB-UHFFFAOYSA-N
MW244.68 g/mol
LogP1.32
Rot. Bonds3

About methyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate

methyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate (PubChem CID 2781563) has the molecular formula C9H13ClN4O2 and a molecular weight of 244.68 g/mol. Its IUPAC name is methyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate
PubChem CID2781563
Molecular FormulaC9H13ClN4O2
Molecular Weight244.68 g/mol
Exact Mass244.07
IUPAC Namemethyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(NC(C)C)nc1N
InChIInChI=1S/C9H13ClN4O2/c1-4(2)12-8-6(10)13-5(7(11)14-8)9(15)16-3/h4H,1-3H3,(H3,11,12,14)
InChIKeyQGQKHPYCZAYLKB-UHFFFAOYSA-N
XLogP1.32
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate (CID 2781563) is methyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate is COC(=O)c1nc(Cl)c(NC(C)C)nc1N.
What is the InChIKey of methyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate?
The InChIKey is QGQKHPYCZAYLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2/c1-4(2)12-8-6(10)13-5(7(11)14-8)9(15)16-3/h4H,1-3H3,(H3,11,12,14).
What are the key properties of methyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate?
methyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate has a molecular weight of 244.68 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate is sourced from PubChem (CID 2781563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).