N-[(2Z)-2-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanimidoyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide

C18H21F3N7O2+ — CID 143868334

IUPACN-[(2Z)-2-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanimidoyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide
SMILES[H]/N=C(NC(=O)Cn1nc(C(F)(F)F)c2c1CCOC2)/C(/C=N/[H])=C1\N=C(C)C=C(C)[NH2+]1
InChIInChI=1S/C18H20F3N7O2/c1-9-5-10(2)25-17(24-9)11(6-22)16(23)26-14(29)7-28-13-3-4-30-8-12(13)15(27-28)18(19,20)21/h5-6,22,24H,3-4,7-8H2,1-2H3,(H2,23,26,29)/p+1/b17-11-,22-6+
InChIKeyVEPIVXZZKDKTSG-UXWBGSSRSA-O
MW424.41 g/mol
LogP0.87
Rot. Bonds4

About N-[(2Z)-2-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanimidoyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide

N-[(2Z)-2-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanimidoyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide (PubChem CID 143868334) has the molecular formula C18H21F3N7O2+ and a molecular weight of 424.41 g/mol. Its IUPAC name is N-[(2Z)-2-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanimidoyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2Z)-2-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanimidoyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide
PubChem CID143868334
Molecular FormulaC18H21F3N7O2+
Molecular Weight424.41 g/mol
Exact Mass424.17
IUPAC NameN-[(2Z)-2-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanimidoyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide
SMILES[H]/N=C(NC(=O)Cn1nc(C(F)(F)F)c2c1CCOC2)/C(/C=N/[H])=C1\N=C(C)C=C(C)[NH2+]1
InChIInChI=1S/C18H20F3N7O2/c1-9-5-10(2)25-17(24-9)11(6-22)16(23)26-14(29)7-28-13-3-4-30-8-12(13)15(27-28)18(19,20)21/h5-6,22,24H,3-4,7-8H2,1-2H3,(H2,23,26,29)/p+1/b17-11-,22-6+
InChIKeyVEPIVXZZKDKTSG-UXWBGSSRSA-O
XLogP0.87
TPSA132.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanimidoyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide?
The IUPAC name of N-[(2Z)-2-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanimidoyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide (CID 143868334) is N-[(2Z)-2-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanimidoyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(2Z)-2-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanimidoyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(2Z)-2-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanimidoyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide is [H]/N=C(NC(=O)Cn1nc(C(F)(F)F)c2c1CCOC2)/C(/C=N/[H])=C1\N=C(C)C=C(C)[NH2+]1.
What is the InChIKey of N-[(2Z)-2-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanimidoyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide?
The InChIKey is VEPIVXZZKDKTSG-UXWBGSSRSA-O. The full InChI is InChI=1S/C18H20F3N7O2/c1-9-5-10(2)25-17(24-9)11(6-22)16(23)26-14(29)7-28-13-3-4-30-8-12(13)15(27-28)18(19,20)21/h5-6,22,24H,3-4,7-8H2,1-2H3,(H2,23,26,29)/p+1/b17-11-,22-6+.
What are the key properties of N-[(2Z)-2-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanimidoyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide?
N-[(2Z)-2-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanimidoyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide has a molecular weight of 424.41 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanimidoyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide is sourced from PubChem (CID 143868334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).