1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide

C13H19N5O2 — CID 107589495

IUPAC1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide
SMILESNC(=NO)C1(C(=O)Nc2cncnc2)CCCCCC1
InChIInChI=1S/C13H19N5O2/c14-11(18-20)13(5-3-1-2-4-6-13)12(19)17-10-7-15-9-16-8-10/h7-9,20H,1-6H2,(H2,14,18)(H,17,19)
InChIKeyHRJSCOLSSJBTDP-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.50
Rot. Bonds3

About 1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide (PubChem CID 107589495) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide
PubChem CID107589495
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide
SMILESNC(=NO)C1(C(=O)Nc2cncnc2)CCCCCC1
InChIInChI=1S/C13H19N5O2/c14-11(18-20)13(5-3-1-2-4-6-13)12(19)17-10-7-15-9-16-8-10/h7-9,20H,1-6H2,(H2,14,18)(H,17,19)
InChIKeyHRJSCOLSSJBTDP-UHFFFAOYSA-N
XLogP1.50
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.50
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

1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcyclohexane-1-carboxamide
CID 107589510
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(5-methyl-3-pyridinyl)cycloheptane-1-carboxamide
CID 107586257
1-[(E)-N'-hydroxycarbamimidoyl]-N-pyridin-3-ylcyclobutane-1-carboxamide
CID 80590918
1-(N'-hydroxycarbamimidoyl)-N-phenylcyclohexane-1-carboxamide
CID 76919909
N-(4-chlorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920148
1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide
CID 76919403
1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide
CID 80590428
1-(N'-hydroxycarbamimidoyl)-N-(4-methyl-3-pyridinyl)cyclopentane-1-carboxamide
CID 77011534
1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 107589533
N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide
CID 107615223
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 80591266
1-(aminomethyl)-N-pyrimidin-5-ylcyclopentane-1-carboxamide
CID 107588384

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide (CID 107589495) is 1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide is NC(=NO)C1(C(=O)Nc2cncnc2)CCCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide?
The InChIKey is HRJSCOLSSJBTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c14-11(18-20)13(5-3-1-2-4-6-13)12(19)17-10-7-15-9-16-8-10/h7-9,20H,1-6H2,(H2,14,18)(H,17,19).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide has a molecular weight of 277.33 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide is sourced from PubChem (CID 107589495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).