(2Z,4Z)-5-[difluoromethyl(methyl)amino]-2-methyl-5-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]penta-2,4-dienal

C15H17F2N3O — CID 176708010

IUPAC(2Z,4Z)-5-[difluoromethyl(methyl)amino]-2-methyl-5-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]penta-2,4-dienal
SMILESC/C=C/c1cnc(/C(=C/C=C(/C)C=O)N(C)C(F)F)nc1
InChIInChI=1S/C15H17F2N3O/c1-4-5-12-8-18-14(19-9-12)13(20(3)15(16)17)7-6-11(2)10-21/h4-10,15H,1-3H3/b5-4+,11-6-,13-7-
InChIKeyIWOPJGUKVLTTAV-BYWROCKKSA-N
MW293.32 g/mol
LogP3.15
Rot. Bonds6

About (2Z,4Z)-5-[difluoromethyl(methyl)amino]-2-methyl-5-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]penta-2,4-dienal

(2Z,4Z)-5-[difluoromethyl(methyl)amino]-2-methyl-5-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]penta-2,4-dienal (PubChem CID 176708010) has the molecular formula C15H17F2N3O and a molecular weight of 293.32 g/mol. Its IUPAC name is (2Z,4Z)-5-[difluoromethyl(methyl)amino]-2-methyl-5-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]penta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4Z)-5-[difluoromethyl(methyl)amino]-2-methyl-5-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]penta-2,4-dienal
PubChem CID176708010
Molecular FormulaC15H17F2N3O
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2Z,4Z)-5-[difluoromethyl(methyl)amino]-2-methyl-5-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]penta-2,4-dienal
SMILESC/C=C/c1cnc(/C(=C/C=C(/C)C=O)N(C)C(F)F)nc1
InChIInChI=1S/C15H17F2N3O/c1-4-5-12-8-18-14(19-9-12)13(20(3)15(16)17)7-6-11(2)10-21/h4-10,15H,1-3H3/b5-4+,11-6-,13-7-
InChIKeyIWOPJGUKVLTTAV-BYWROCKKSA-N
XLogP3.15
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-5-[difluoromethyl(methyl)amino]-2-methyl-5-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]penta-2,4-dienal?
The IUPAC name of (2Z,4Z)-5-[difluoromethyl(methyl)amino]-2-methyl-5-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]penta-2,4-dienal (CID 176708010) is (2Z,4Z)-5-[difluoromethyl(methyl)amino]-2-methyl-5-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]penta-2,4-dienal.
What is the SMILES notation for (2Z,4Z)-5-[difluoromethyl(methyl)amino]-2-methyl-5-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]penta-2,4-dienal?
The canonical SMILES for (2Z,4Z)-5-[difluoromethyl(methyl)amino]-2-methyl-5-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]penta-2,4-dienal is C/C=C/c1cnc(/C(=C/C=C(/C)C=O)N(C)C(F)F)nc1.
What is the InChIKey of (2Z,4Z)-5-[difluoromethyl(methyl)amino]-2-methyl-5-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]penta-2,4-dienal?
The InChIKey is IWOPJGUKVLTTAV-BYWROCKKSA-N. The full InChI is InChI=1S/C15H17F2N3O/c1-4-5-12-8-18-14(19-9-12)13(20(3)15(16)17)7-6-11(2)10-21/h4-10,15H,1-3H3/b5-4+,11-6-,13-7-.
What are the key properties of (2Z,4Z)-5-[difluoromethyl(methyl)amino]-2-methyl-5-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]penta-2,4-dienal?
(2Z,4Z)-5-[difluoromethyl(methyl)amino]-2-methyl-5-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]penta-2,4-dienal has a molecular weight of 293.32 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-5-[difluoromethyl(methyl)amino]-2-methyl-5-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]penta-2,4-dienal is sourced from PubChem (CID 176708010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).