(5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne

C20H40N2 — CID 144690026

IUPAC(5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne
SMILESC#CC.C/C=C1/NC(C)=NC(C)(C)/C1=C/C.CC.CC.CC
InChIInChI=1S/C11H18N2.C3H4.3C2H6/c1-6-9-10(7-2)12-8(3)13-11(9,4)5;1-3-2;3*1-2/h6-7H,1-5H3,(H,12,13);1H,2H3;3*1-2H3/b9-6+,10-7+;;;;
InChIKeyFVQKHOBRFVUDHS-ADSNUDIWSA-N
MW308.55 g/mol
LogP6.35
Rot. Bonds

About (5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne

(5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne (PubChem CID 144690026) has the molecular formula C20H40N2 and a molecular weight of 308.55 g/mol. Its IUPAC name is (5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne.

Molecular Properties

Compound Name(5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne
PubChem CID144690026
Molecular FormulaC20H40N2
Molecular Weight308.55 g/mol
Exact Mass308.32
IUPAC Name(5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne
SMILESC#CC.C/C=C1/NC(C)=NC(C)(C)/C1=C/C.CC.CC.CC
InChIInChI=1S/C11H18N2.C3H4.3C2H6/c1-6-9-10(7-2)12-8(3)13-11(9,4)5;1-3-2;3*1-2/h6-7H,1-5H3,(H,12,13);1H,2H3;3*1-2H3/b9-6+,10-7+;;;;
InChIKeyFVQKHOBRFVUDHS-ADSNUDIWSA-N
XLogP6.35
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7R)-2,4,4,7-tetramethyl-6,7-dihydro-1H-quinazoline
CID 132060880
ethane;(5E,6E)-6-ethylidene-2,4,4-trimethyl-5-prop-2-enylidene-1H-pyrimidine
CID 144563061
(5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane
CID 144563445
(5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne
CID 144563688
ethane;(5E,6E)-5-ethylidene-2,4,4-trimethyl-6-prop-2-enylidene-1H-pyrimidine
CID 144594025
ethane;(5E,6E)-2,4,4-trimethyl-5,6-bis(prop-2-enylidene)-1H-pyrimidine
CID 144633870
ethane;(5E,6E)-5-ethylidene-2,4,4-trimethyl-6-propylidene-1H-pyrimidine
CID 144633934
(5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane
CID 144634167
ethane;(5E,6E)-6-ethylidene-2,4,4-trimethyl-5-prop-2-enylidene-1H-pyrimidine;prop-1-yne
CID 144634348
(5E,6E)-6-[(Z)-but-2-enylidene]-2,4,4-trimethyl-5-prop-2-enylidene-1H-pyrimidine;ethane
CID 145019324
ethane;(5E,6E)-2,4,4-trimethyl-5-prop-2-enylidene-6-propylidene-1H-pyrimidine
CID 145019343
ethane;(5E,6E)-6-ethylidene-2,4,4-trimethyl-5-propylidene-1H-pyrimidine
CID 145019362

Frequently Asked Questions

What is the IUPAC name of (5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne?
The IUPAC name of (5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne (CID 144690026) is (5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne.
What is the SMILES notation for (5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne?
The canonical SMILES for (5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne is C#CC.C/C=C1/NC(C)=NC(C)(C)/C1=C/C.CC.CC.CC.
What is the InChIKey of (5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne?
The InChIKey is FVQKHOBRFVUDHS-ADSNUDIWSA-N. The full InChI is InChI=1S/C11H18N2.C3H4.3C2H6/c1-6-9-10(7-2)12-8(3)13-11(9,4)5;1-3-2;3*1-2/h6-7H,1-5H3,(H,12,13);1H,2H3;3*1-2H3/b9-6+,10-7+;;;;.
What are the key properties of (5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne?
(5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne has a molecular weight of 308.55 g/mol, XLogP of 6.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-5,6-di(ethylidene)-2,4,4-trimethyl-1H-pyrimidine;ethane;prop-1-yne is sourced from PubChem (CID 144690026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).