4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide

C13H21N7O — CID 143087704

IUPAC4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide
SMILES[H]/N=C(\C)c1c(N)ncnc1NC1CCC(/C(N)=N/O)CC1
InChIInChI=1S/C13H21N7O/c1-7(14)10-12(16)17-6-18-13(10)19-9-4-2-8(3-5-9)11(15)20-21/h6,8-9,14,21H,2-5H2,1H3,(H2,15,20)(H3,16,17,18,19)/b14-7+
InChIKeyOPTBYKVPDTYIQX-VGOFMYFVSA-N
MW291.36 g/mol
LogP1.16
Rot. Bonds4

About 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide

4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide (PubChem CID 143087704) has the molecular formula C13H21N7O and a molecular weight of 291.36 g/mol. Its IUPAC name is 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide.

Molecular Properties

Compound Name4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide
PubChem CID143087704
Molecular FormulaC13H21N7O
Molecular Weight291.36 g/mol
Exact Mass291.18
IUPAC Name4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide
SMILES[H]/N=C(\C)c1c(N)ncnc1NC1CCC(/C(N)=N/O)CC1
InChIInChI=1S/C13H21N7O/c1-7(14)10-12(16)17-6-18-13(10)19-9-4-2-8(3-5-9)11(15)20-21/h6,8-9,14,21H,2-5H2,1H3,(H2,15,20)(H3,16,17,18,19)/b14-7+
InChIKeyOPTBYKVPDTYIQX-VGOFMYFVSA-N
XLogP1.16
TPSA146.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide?
The IUPAC name of 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide (CID 143087704) is 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide.
What is the SMILES notation for 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide?
The canonical SMILES for 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide is [H]/N=C(\C)c1c(N)ncnc1NC1CCC(/C(N)=N/O)CC1.
What is the InChIKey of 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide?
The InChIKey is OPTBYKVPDTYIQX-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H21N7O/c1-7(14)10-12(16)17-6-18-13(10)19-9-4-2-8(3-5-9)11(15)20-21/h6,8-9,14,21H,2-5H2,1H3,(H2,15,20)(H3,16,17,18,19)/b14-7+.
What are the key properties of 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide?
4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide has a molecular weight of 291.36 g/mol, XLogP of 1.16, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide is sourced from PubChem (CID 143087704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).