6-cyclopropyl-N-(4-hydroxy-3-propanoylphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C21H20N6O3 — CID 165415265

IUPAC6-cyclopropyl-N-(4-hydroxy-3-propanoylphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCCC(=O)c1cc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)ccc1O
InChIInChI=1S/C21H20N6O3/c1-2-17(28)15-7-13(5-6-18(15)29)26-21(30)19-20(25-14-8-22-11-23-9-14)24-10-16(27-19)12-3-4-12/h5-12,29H,2-4H2,1H3,(H,24,25)(H,26,30)
InChIKeyWNFRQAOKMAVYPM-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.44
Rot. Bonds7

About 6-cyclopropyl-N-(4-hydroxy-3-propanoylphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

6-cyclopropyl-N-(4-hydroxy-3-propanoylphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 165415265) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 6-cyclopropyl-N-(4-hydroxy-3-propanoylphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-(4-hydroxy-3-propanoylphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID165415265
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name6-cyclopropyl-N-(4-hydroxy-3-propanoylphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCCC(=O)c1cc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)ccc1O
InChIInChI=1S/C21H20N6O3/c1-2-17(28)15-7-13(5-6-18(15)29)26-21(30)19-20(25-14-8-22-11-23-9-14)24-10-16(27-19)12-3-4-12/h5-12,29H,2-4H2,1H3,(H,24,25)(H,26,30)
InChIKeyWNFRQAOKMAVYPM-UHFFFAOYSA-N
XLogP3.44
TPSA129.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-(4-hydroxy-3-propanoylphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-(4-hydroxy-3-propanoylphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 165415265) is 6-cyclopropyl-N-(4-hydroxy-3-propanoylphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-(4-hydroxy-3-propanoylphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-(4-hydroxy-3-propanoylphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CCC(=O)c1cc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)ccc1O.
What is the InChIKey of 6-cyclopropyl-N-(4-hydroxy-3-propanoylphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is WNFRQAOKMAVYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-2-17(28)15-7-13(5-6-18(15)29)26-21(30)19-20(25-14-8-22-11-23-9-14)24-10-16(27-19)12-3-4-12/h5-12,29H,2-4H2,1H3,(H,24,25)(H,26,30).
What are the key properties of 6-cyclopropyl-N-(4-hydroxy-3-propanoylphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
6-cyclopropyl-N-(4-hydroxy-3-propanoylphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-(4-hydroxy-3-propanoylphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 165415265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).