ethanimine;4-(5-ethyl-1H-pyrazol-4-yl)-N-[(2E,5E)-5-(1,3-oxazol-5-yl)octa-2,5,7-trien-2-yl]pyrimidin-2-amine

C22H27N7O — CID 142255879

IUPACethanimine;4-(5-ethyl-1H-pyrazol-4-yl)-N-[(2E,5E)-5-(1,3-oxazol-5-yl)octa-2,5,7-trien-2-yl]pyrimidin-2-amine
SMILESC=C/C=C(\C/C=C(\C)Nc1nccc(-c2cn[nH]c2CC)n1)c1cnco1.[H]/N=C/C
InChIInChI=1S/C20H22N6O.C2H5N/c1-4-6-15(19-12-21-13-27-19)8-7-14(3)24-20-22-10-9-18(25-20)16-11-23-26-17(16)5-2;1-2-3/h4,6-7,9-13H,1,5,8H2,2-3H3,(H,23,26)(H,22,24,25);2-3H,1H3/b14-7+,15-6+;3-2+
InChIKeyLGKGEEHUTAKRIS-JMEBVUKWSA-N
MW405.51 g/mol
LogP5.05
Rot. Bonds8

About ethanimine;4-(5-ethyl-1H-pyrazol-4-yl)-N-[(2E,5E)-5-(1,3-oxazol-5-yl)octa-2,5,7-trien-2-yl]pyrimidin-2-amine

ethanimine;4-(5-ethyl-1H-pyrazol-4-yl)-N-[(2E,5E)-5-(1,3-oxazol-5-yl)octa-2,5,7-trien-2-yl]pyrimidin-2-amine (PubChem CID 142255879) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is ethanimine;4-(5-ethyl-1H-pyrazol-4-yl)-N-[(2E,5E)-5-(1,3-oxazol-5-yl)octa-2,5,7-trien-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Nameethanimine;4-(5-ethyl-1H-pyrazol-4-yl)-N-[(2E,5E)-5-(1,3-oxazol-5-yl)octa-2,5,7-trien-2-yl]pyrimidin-2-amine
PubChem CID142255879
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Nameethanimine;4-(5-ethyl-1H-pyrazol-4-yl)-N-[(2E,5E)-5-(1,3-oxazol-5-yl)octa-2,5,7-trien-2-yl]pyrimidin-2-amine
SMILESC=C/C=C(\C/C=C(\C)Nc1nccc(-c2cn[nH]c2CC)n1)c1cnco1.[H]/N=C/C
InChIInChI=1S/C20H22N6O.C2H5N/c1-4-6-15(19-12-21-13-27-19)8-7-14(3)24-20-22-10-9-18(25-20)16-11-23-26-17(16)5-2;1-2-3/h4,6-7,9-13H,1,5,8H2,2-3H3,(H,23,26)(H,22,24,25);2-3H,1H3/b14-7+,15-6+;3-2+
InChIKeyLGKGEEHUTAKRIS-JMEBVUKWSA-N
XLogP5.05
TPSA116.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanimine;4-(5-ethyl-1H-pyrazol-4-yl)-N-[(2E,5E)-5-(1,3-oxazol-5-yl)octa-2,5,7-trien-2-yl]pyrimidin-2-amine?
The IUPAC name of ethanimine;4-(5-ethyl-1H-pyrazol-4-yl)-N-[(2E,5E)-5-(1,3-oxazol-5-yl)octa-2,5,7-trien-2-yl]pyrimidin-2-amine (CID 142255879) is ethanimine;4-(5-ethyl-1H-pyrazol-4-yl)-N-[(2E,5E)-5-(1,3-oxazol-5-yl)octa-2,5,7-trien-2-yl]pyrimidin-2-amine.
What is the SMILES notation for ethanimine;4-(5-ethyl-1H-pyrazol-4-yl)-N-[(2E,5E)-5-(1,3-oxazol-5-yl)octa-2,5,7-trien-2-yl]pyrimidin-2-amine?
The canonical SMILES for ethanimine;4-(5-ethyl-1H-pyrazol-4-yl)-N-[(2E,5E)-5-(1,3-oxazol-5-yl)octa-2,5,7-trien-2-yl]pyrimidin-2-amine is C=C/C=C(\C/C=C(\C)Nc1nccc(-c2cn[nH]c2CC)n1)c1cnco1.[H]/N=C/C.
What is the InChIKey of ethanimine;4-(5-ethyl-1H-pyrazol-4-yl)-N-[(2E,5E)-5-(1,3-oxazol-5-yl)octa-2,5,7-trien-2-yl]pyrimidin-2-amine?
The InChIKey is LGKGEEHUTAKRIS-JMEBVUKWSA-N. The full InChI is InChI=1S/C20H22N6O.C2H5N/c1-4-6-15(19-12-21-13-27-19)8-7-14(3)24-20-22-10-9-18(25-20)16-11-23-26-17(16)5-2;1-2-3/h4,6-7,9-13H,1,5,8H2,2-3H3,(H,23,26)(H,22,24,25);2-3H,1H3/b14-7+,15-6+;3-2+.
What are the key properties of ethanimine;4-(5-ethyl-1H-pyrazol-4-yl)-N-[(2E,5E)-5-(1,3-oxazol-5-yl)octa-2,5,7-trien-2-yl]pyrimidin-2-amine?
ethanimine;4-(5-ethyl-1H-pyrazol-4-yl)-N-[(2E,5E)-5-(1,3-oxazol-5-yl)octa-2,5,7-trien-2-yl]pyrimidin-2-amine has a molecular weight of 405.51 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimine;4-(5-ethyl-1H-pyrazol-4-yl)-N-[(2E,5E)-5-(1,3-oxazol-5-yl)octa-2,5,7-trien-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 142255879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).