2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide

C11H17N5O2 — CID 76950601

IUPAC2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide
SMILESCCC(C(=O)NCc1cnc(C)cn1)C(N)=NO
InChIInChI=1S/C11H17N5O2/c1-3-9(10(12)16-18)11(17)15-6-8-5-13-7(2)4-14-8/h4-5,9,18H,3,6H2,1-2H3,(H2,12,16)(H,15,17)
InChIKeyTUIOHAVISHGRRK-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.17
Rot. Bonds5

About 2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide

2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide (PubChem CID 76950601) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide
PubChem CID76950601
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide
SMILESCCC(C(=O)NCc1cnc(C)cn1)C(N)=NO
InChIInChI=1S/C11H17N5O2/c1-3-9(10(12)16-18)11(17)15-6-8-5-13-7(2)4-14-8/h4-5,9,18H,3,6H2,1-2H3,(H2,12,16)(H,15,17)
InChIKeyTUIOHAVISHGRRK-UHFFFAOYSA-N
XLogP0.17
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-amino-3-hydroxyimino-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]propanamide
CID 55122485
2-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-2-pyridinyl)methyl]butanamide
CID 76939038
(5-methylpyrazin-2-yl)methylurea
CID 62845946
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 77061716
3-amino-3-hydroxyimino-2,2-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]propanamide
CID 76950592
ethyl N-[(5-methylpyrazin-2-yl)methyl]carbamate
CID 64592018
1-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]cyclopropane-1-carboxamide
CID 80597501
3-(aminomethyl)-N-[(5-methylpyrazin-2-yl)methyl]pentanamide
CID 81080396
2-amino-3-methoxy-N-[(5-methylpyrazin-2-yl)methyl]propanamide
CID 81088885
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 114170957
2-amino-2-(4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
CID 106312354
2-(N'-hydroxycarbamimidoyl)-N-[(2-methylpyrimidin-4-yl)methyl]pentanamide
CID 76927158

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide (CID 76950601) is 2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide is CCC(C(=O)NCc1cnc(C)cn1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide?
The InChIKey is TUIOHAVISHGRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-3-9(10(12)16-18)11(17)15-6-8-5-13-7(2)4-14-8/h4-5,9,18H,3,6H2,1-2H3,(H2,12,16)(H,15,17).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide?
2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide has a molecular weight of 251.29 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide is sourced from PubChem (CID 76950601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).