(E)-but-2-en-2-ol;2,4-dimethoxy-5-methylpyrimidine;(3Z)-2-methylhexa-1,3-diene;1,3-xylene

C26H40N2O3 — CID 143274960

IUPAC(E)-but-2-en-2-ol;2,4-dimethoxy-5-methylpyrimidine;(3Z)-2-methylhexa-1,3-diene;1,3-xylene
SMILESC/C=C(\C)O.C=C(C)/C=C\CC.COc1ncc(C)c(OC)n1.Cc1cccc(C)c1
InChIInChI=1S/C8H10.C7H10N2O2.C7H12.C4H8O/c1-7-4-3-5-8(2)6-7;1-5-4-8-7(11-3)9-6(5)10-2;1-4-5-6-7(2)3;1-3-4(2)5/h3-6H,1-2H3;4H,1-3H3;5-6H,2,4H2,1,3H3;3,5H,1-2H3/b;;6-5-;4-3+
InChIKeyMWWATFDPRGSITO-JWZNWQJGSA-N
MW428.62 g/mol
LogP7.10
Rot. Bonds4

About (E)-but-2-en-2-ol;2,4-dimethoxy-5-methylpyrimidine;(3Z)-2-methylhexa-1,3-diene;1,3-xylene

(E)-but-2-en-2-ol;2,4-dimethoxy-5-methylpyrimidine;(3Z)-2-methylhexa-1,3-diene;1,3-xylene (PubChem CID 143274960) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is (E)-but-2-en-2-ol;2,4-dimethoxy-5-methylpyrimidine;(3Z)-2-methylhexa-1,3-diene;1,3-xylene.

Molecular Properties

Compound Name(E)-but-2-en-2-ol;2,4-dimethoxy-5-methylpyrimidine;(3Z)-2-methylhexa-1,3-diene;1,3-xylene
PubChem CID143274960
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Name(E)-but-2-en-2-ol;2,4-dimethoxy-5-methylpyrimidine;(3Z)-2-methylhexa-1,3-diene;1,3-xylene
SMILESC/C=C(\C)O.C=C(C)/C=C\CC.COc1ncc(C)c(OC)n1.Cc1cccc(C)c1
InChIInChI=1S/C8H10.C7H10N2O2.C7H12.C4H8O/c1-7-4-3-5-8(2)6-7;1-5-4-8-7(11-3)9-6(5)10-2;1-4-5-6-7(2)3;1-3-4(2)5/h3-6H,1-2H3;4H,1-3H3;5-6H,2,4H2,1,3H3;3,5H,1-2H3/b;;6-5-;4-3+
InChIKeyMWWATFDPRGSITO-JWZNWQJGSA-N
XLogP7.10
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-(2-methoxyethoxy)-5-methylpyrimidine
CID 176600654
5-chloro-2-methoxy-N-[(3-methylphenyl)methyl]pyrimidin-4-amine
CID 80758182
2,4-dimethoxy-5-(4-methylphenyl)pyrimidine
CID 90464410
ethane;(3Z)-2-methylhexa-1,3-diene
CID 142130371
N-ethyl-N-[(3E)-hexa-1,3-dien-2-yl]-3-methylaniline
CID 146424410
1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 74228407
penta-1,4-diene;1,3-xylene
CID 173131413
2-methoxy-7-methylquinazoline
CID 176679666
5-methyl-2,4-bis(prop-2-enoxy)pyrimidine
CID 121218190
2,4-dimethoxy-5-(3-methoxyphenyl)pyrimidine
CID 76538776
2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine
CID 177235281
1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 159875675

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-en-2-ol;2,4-dimethoxy-5-methylpyrimidine;(3Z)-2-methylhexa-1,3-diene;1,3-xylene?
The IUPAC name of (E)-but-2-en-2-ol;2,4-dimethoxy-5-methylpyrimidine;(3Z)-2-methylhexa-1,3-diene;1,3-xylene (CID 143274960) is (E)-but-2-en-2-ol;2,4-dimethoxy-5-methylpyrimidine;(3Z)-2-methylhexa-1,3-diene;1,3-xylene.
What is the SMILES notation for (E)-but-2-en-2-ol;2,4-dimethoxy-5-methylpyrimidine;(3Z)-2-methylhexa-1,3-diene;1,3-xylene?
The canonical SMILES for (E)-but-2-en-2-ol;2,4-dimethoxy-5-methylpyrimidine;(3Z)-2-methylhexa-1,3-diene;1,3-xylene is C/C=C(\C)O.C=C(C)/C=C\CC.COc1ncc(C)c(OC)n1.Cc1cccc(C)c1.
What is the InChIKey of (E)-but-2-en-2-ol;2,4-dimethoxy-5-methylpyrimidine;(3Z)-2-methylhexa-1,3-diene;1,3-xylene?
The InChIKey is MWWATFDPRGSITO-JWZNWQJGSA-N. The full InChI is InChI=1S/C8H10.C7H10N2O2.C7H12.C4H8O/c1-7-4-3-5-8(2)6-7;1-5-4-8-7(11-3)9-6(5)10-2;1-4-5-6-7(2)3;1-3-4(2)5/h3-6H,1-2H3;4H,1-3H3;5-6H,2,4H2,1,3H3;3,5H,1-2H3/b;;6-5-;4-3+.
What are the key properties of (E)-but-2-en-2-ol;2,4-dimethoxy-5-methylpyrimidine;(3Z)-2-methylhexa-1,3-diene;1,3-xylene?
(E)-but-2-en-2-ol;2,4-dimethoxy-5-methylpyrimidine;(3Z)-2-methylhexa-1,3-diene;1,3-xylene has a molecular weight of 428.62 g/mol, XLogP of 7.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-en-2-ol;2,4-dimethoxy-5-methylpyrimidine;(3Z)-2-methylhexa-1,3-diene;1,3-xylene is sourced from PubChem (CID 143274960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).