(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide

C21H29N5O2 — CID 177055216

IUPAC(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide
SMILESC/C=C(\C=C/N(C=O)C1C=CC=CC1)C(=O)NCC1=C/C(=N\CC)NC(C)N1
InChIInChI=1S/C21H29N5O2/c1-4-17(11-12-26(15-27)19-9-7-6-8-10-19)21(28)23-14-18-13-20(22-5-2)25-16(3)24-18/h4,6-9,11-13,15-16,19,24H,5,10,14H2,1-3H3,(H,22,25)(H,23,28)/b12-11-,17-4+
InChIKeyLGBGRIHPGSTSGD-WWMYKBSFSA-N
MW383.50 g/mol
LogP1.75
Rot. Bonds8

About (E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide

(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide (PubChem CID 177055216) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide
PubChem CID177055216
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide
SMILESC/C=C(\C=C/N(C=O)C1C=CC=CC1)C(=O)NCC1=C/C(=N\CC)NC(C)N1
InChIInChI=1S/C21H29N5O2/c1-4-17(11-12-26(15-27)19-9-7-6-8-10-19)21(28)23-14-18-13-20(22-5-2)25-16(3)24-18/h4,6-9,11-13,15-16,19,24H,5,10,14H2,1-3H3,(H,22,25)(H,23,28)/b12-11-,17-4+
InChIKeyLGBGRIHPGSTSGD-WWMYKBSFSA-N
XLogP1.75
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide?
The IUPAC name of (E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide (CID 177055216) is (E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide.
What is the SMILES notation for (E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide?
The canonical SMILES for (E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide is C/C=C(\C=C/N(C=O)C1C=CC=CC1)C(=O)NCC1=C/C(=N\CC)NC(C)N1.
What is the InChIKey of (E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide?
The InChIKey is LGBGRIHPGSTSGD-WWMYKBSFSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-4-17(11-12-26(15-27)19-9-7-6-8-10-19)21(28)23-14-18-13-20(22-5-2)25-16(3)24-18/h4,6-9,11-13,15-16,19,24H,5,10,14H2,1-3H3,(H,22,25)(H,23,28)/b12-11-,17-4+.
What are the key properties of (E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide?
(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide has a molecular weight of 383.50 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide is sourced from PubChem (CID 177055216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).