ethane;3-methylhexane;3-methyl-N-[(E,2E)-4-methyl-2-prop-2-enylidenehex-3-enyl]-2,4-dihydro-1H-pyrimidine-6-carboxamide

C29H59N3O — CID 143682525

IUPACethane;3-methylhexane;3-methyl-N-[(E,2E)-4-methyl-2-prop-2-enylidenehex-3-enyl]-2,4-dihydro-1H-pyrimidine-6-carboxamide
SMILESC=C/C=C(\C=C(/C)CC)CNC(=O)C1=CCN(C)CN1.CC.CC.CC.CCCC(C)CC
InChIInChI=1S/C16H25N3O.C7H16.3C2H6/c1-5-7-14(10-13(3)6-2)11-17-16(20)15-8-9-19(4)12-18-15;1-4-6-7(3)5-2;3*1-2/h5,7-8,10,18H,1,6,9,11-12H2,2-4H3,(H,17,20);7H,4-6H2,1-3H3;3*1-2H3/b13-10+,14-7+;;;;
InChIKeyYCSUMVWLYKJIJK-VFMIINDCSA-N
MW465.81 g/mol
LogP7.86
Rot. Bonds9

About ethane;3-methylhexane;3-methyl-N-[(E,2E)-4-methyl-2-prop-2-enylidenehex-3-enyl]-2,4-dihydro-1H-pyrimidine-6-carboxamide

ethane;3-methylhexane;3-methyl-N-[(E,2E)-4-methyl-2-prop-2-enylidenehex-3-enyl]-2,4-dihydro-1H-pyrimidine-6-carboxamide (PubChem CID 143682525) has the molecular formula C29H59N3O and a molecular weight of 465.81 g/mol. Its IUPAC name is ethane;3-methylhexane;3-methyl-N-[(E,2E)-4-methyl-2-prop-2-enylidenehex-3-enyl]-2,4-dihydro-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound Nameethane;3-methylhexane;3-methyl-N-[(E,2E)-4-methyl-2-prop-2-enylidenehex-3-enyl]-2,4-dihydro-1H-pyrimidine-6-carboxamide
PubChem CID143682525
Molecular FormulaC29H59N3O
Molecular Weight465.81 g/mol
Exact Mass465.47
IUPAC Nameethane;3-methylhexane;3-methyl-N-[(E,2E)-4-methyl-2-prop-2-enylidenehex-3-enyl]-2,4-dihydro-1H-pyrimidine-6-carboxamide
SMILESC=C/C=C(\C=C(/C)CC)CNC(=O)C1=CCN(C)CN1.CC.CC.CC.CCCC(C)CC
InChIInChI=1S/C16H25N3O.C7H16.3C2H6/c1-5-7-14(10-13(3)6-2)11-17-16(20)15-8-9-19(4)12-18-15;1-4-6-7(3)5-2;3*1-2/h5,7-8,10,18H,1,6,9,11-12H2,2-4H3,(H,17,20);7H,4-6H2,1-3H3;3*1-2H3/b13-10+,14-7+;;;;
InChIKeyYCSUMVWLYKJIJK-VFMIINDCSA-N
XLogP7.86
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.81
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methylhexane;3-methyl-N-[(E,2E)-4-methyl-2-prop-2-enylidenehex-3-enyl]-2,4-dihydro-1H-pyrimidine-6-carboxamide?
The IUPAC name of ethane;3-methylhexane;3-methyl-N-[(E,2E)-4-methyl-2-prop-2-enylidenehex-3-enyl]-2,4-dihydro-1H-pyrimidine-6-carboxamide (CID 143682525) is ethane;3-methylhexane;3-methyl-N-[(E,2E)-4-methyl-2-prop-2-enylidenehex-3-enyl]-2,4-dihydro-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for ethane;3-methylhexane;3-methyl-N-[(E,2E)-4-methyl-2-prop-2-enylidenehex-3-enyl]-2,4-dihydro-1H-pyrimidine-6-carboxamide?
The canonical SMILES for ethane;3-methylhexane;3-methyl-N-[(E,2E)-4-methyl-2-prop-2-enylidenehex-3-enyl]-2,4-dihydro-1H-pyrimidine-6-carboxamide is C=C/C=C(\C=C(/C)CC)CNC(=O)C1=CCN(C)CN1.CC.CC.CC.CCCC(C)CC.
What is the InChIKey of ethane;3-methylhexane;3-methyl-N-[(E,2E)-4-methyl-2-prop-2-enylidenehex-3-enyl]-2,4-dihydro-1H-pyrimidine-6-carboxamide?
The InChIKey is YCSUMVWLYKJIJK-VFMIINDCSA-N. The full InChI is InChI=1S/C16H25N3O.C7H16.3C2H6/c1-5-7-14(10-13(3)6-2)11-17-16(20)15-8-9-19(4)12-18-15;1-4-6-7(3)5-2;3*1-2/h5,7-8,10,18H,1,6,9,11-12H2,2-4H3,(H,17,20);7H,4-6H2,1-3H3;3*1-2H3/b13-10+,14-7+;;;;.
What are the key properties of ethane;3-methylhexane;3-methyl-N-[(E,2E)-4-methyl-2-prop-2-enylidenehex-3-enyl]-2,4-dihydro-1H-pyrimidine-6-carboxamide?
ethane;3-methylhexane;3-methyl-N-[(E,2E)-4-methyl-2-prop-2-enylidenehex-3-enyl]-2,4-dihydro-1H-pyrimidine-6-carboxamide has a molecular weight of 465.81 g/mol, XLogP of 7.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylhexane;3-methyl-N-[(E,2E)-4-methyl-2-prop-2-enylidenehex-3-enyl]-2,4-dihydro-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 143682525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).