2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide

C9H13N5O2 — CID 107589500

IUPAC2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide
SMILESCCC(C(=O)Nc1cncnc1)C(N)=NO
InChIInChI=1S/C9H13N5O2/c1-2-7(8(10)14-16)9(15)13-6-3-11-5-12-4-6/h3-5,7,16H,2H2,1H3,(H2,10,14)(H,13,15)
InChIKeyFVXSCRCPGSJSMU-UHFFFAOYSA-N
MW223.24 g/mol
LogP0.19
Rot. Bonds4

About 2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide

2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide (PubChem CID 107589500) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide
PubChem CID107589500
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide
SMILESCCC(C(=O)Nc1cncnc1)C(N)=NO
InChIInChI=1S/C9H13N5O2/c1-2-7(8(10)14-16)9(15)13-6-3-11-5-12-4-6/h3-5,7,16H,2H2,1H3,(H2,10,14)(H,13,15)
InChIKeyFVXSCRCPGSJSMU-UHFFFAOYSA-N
XLogP0.19
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 50.19
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

2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide
CID 76925347
N-(4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925907
2-carbamothioyl-N-pyrimidin-5-ylpentanamide
CID 107588767
N-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide
CID 107806503
N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926222
N-(1-ethylpyrazol-3-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide
CID 114251780
N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 102806891
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925440
N-(4-acetamidophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926369
N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925032
N-(2-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 77034566
2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide
CID 76950601

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide (CID 107589500) is 2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide is CCC(C(=O)Nc1cncnc1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide?
The InChIKey is FVXSCRCPGSJSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-2-7(8(10)14-16)9(15)13-6-3-11-5-12-4-6/h3-5,7,16H,2H2,1H3,(H2,10,14)(H,13,15).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide?
2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide has a molecular weight of 223.24 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide is sourced from PubChem (CID 107589500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).